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_RNA_fold_t-d2072b5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_t-d2072b5a/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_RNA_fold_t-d2072b5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_t-d2072b5a/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_RNA_fold_t-d2072b5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_t-d2072b5a/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_RNA_fold_t-d2072b5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_t-d2072b5a/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_RNA_fold_t-d2072b5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_t-d2072b5a/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_RNA_fold_t-d2072b5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_t-d2072b5a/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_RNA_fold_t-d2072b5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_t-d2072b5a/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_RNA_fold_t-d2072b5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_t-d2072b5a/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_RNA_fold_t-d2072b5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_t-d2072b5a/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_RNA_fold_t-d2072b5a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_fold_t-d2072b5a/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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -263.891816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.891816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.931059 (E_RNA) where: Base-Base interactions energy: -175.058 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.855 local terms energy: -100.017664 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 12.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -272.991018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.991018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.012377 (E_RNA) where: Base-Base interactions energy: -174.320 where: short stacking energy: -89.962 Base-Backbone interact. energy: 2.113 local terms energy: -104.805270 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -264.857034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.857034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.015701 (E_RNA) where: Base-Base interactions energy: -169.999 where: short stacking energy: -96.192 Base-Backbone interact. energy: -0.064 local terms energy: -108.952582 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 14.159 (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: 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -281.633908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.633908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.652333 (E_RNA) where: Base-Base interactions energy: -175.412 where: short stacking energy: -90.290 Base-Backbone interact. energy: -3.149 local terms energy: -106.091416 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 3.018 (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: 4 Temperature: 1.100000 Total energy: -298.233725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.233725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.335614 (E_RNA) where: Base-Base interactions energy: -195.363 where: short stacking energy: -99.049 Base-Backbone interact. energy: -0.777 local terms energy: -102.195486 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -288.624706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.624706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.792170 (E_RNA) where: Base-Base interactions energy: -177.539 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.135 local terms energy: -111.118347 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -358.394627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.394627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.420432 (E_RNA) where: Base-Base interactions energy: -249.872 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.645 local terms energy: -107.903163 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -29.427 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: 5 Temperature: 1.000000 Total energy: -254.415349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.415349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.131766 (E_RNA) where: Base-Base interactions energy: -150.149 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.955 local terms energy: -116.028398 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 12.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -339.719287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.719287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.754637 (E_RNA) where: Base-Base interactions energy: -228.493 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.559 local terms energy: -110.703078 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -260.675356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.675356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.184917 (E_RNA) where: Base-Base interactions energy: -164.306 where: short stacking energy: -76.704 Base-Backbone interact. energy: -0.552 local terms energy: -98.327259 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -306.518010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.518010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.881449 (E_RNA) where: Base-Base interactions energy: -201.806 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.194 local terms energy: -104.881477 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -378.635541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.635541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.700744 (E_RNA) where: Base-Base interactions energy: -249.114 where: short stacking energy: -116.924 Base-Backbone interact. energy: -1.069 local terms energy: -128.518035 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -376.768515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.768515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.874193 (E_RNA) where: Base-Base interactions energy: -248.481 where: short stacking energy: -125.032 Base-Backbone interact. energy: -0.193 local terms energy: -128.200682 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -34.744 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -344.651222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.651222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.769208 (E_RNA) where: Base-Base interactions energy: -223.177 where: short stacking energy: -111.785 Base-Backbone interact. energy: -0.102 local terms energy: -121.489668 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -248.487342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.487342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.953252 (E_RNA) where: Base-Base interactions energy: -159.641 where: short stacking energy: -76.300 Base-Backbone interact. energy: -1.036 local terms energy: -96.275997 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -227.185492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.185492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.291305 (E_RNA) where: Base-Base interactions energy: -148.326 where: short stacking energy: -75.550 Base-Backbone interact. energy: -0.734 local terms energy: -84.230342 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -286.638378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.638378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.100378 (E_RNA) where: Base-Base interactions energy: -181.391 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.829 local terms energy: -104.880971 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -385.481983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.481983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.535539 (E_RNA) where: Base-Base interactions energy: -259.837 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.179 local terms energy: -125.519634 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -31.792 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: 7 Temperature: 0.950000 Total energy: -371.822657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.822657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.942853 (E_RNA) where: Base-Base interactions energy: -246.963 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.373 local terms energy: -124.606537 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -340.904459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.904459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.946345 (E_RNA) where: Base-Base interactions energy: -221.883 where: short stacking energy: -112.629 Base-Backbone interact. energy: -0.254 local terms energy: -118.808492 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -37.186 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: 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -239.942364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.942364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.751060 (E_RNA) where: Base-Base interactions energy: -147.883 where: short stacking energy: -79.648 Base-Backbone interact. energy: 1.024 local terms energy: -97.891755 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -297.328424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.328424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.390958 (E_RNA) where: Base-Base interactions energy: -198.514 where: short stacking energy: -94.801 Base-Backbone interact. energy: -0.437 local terms energy: -98.440644 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -235.428998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.428998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.690179 (E_RNA) where: Base-Base interactions energy: -150.857 where: short stacking energy: -72.990 Base-Backbone interact. energy: 0.825 local terms energy: -92.657411 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -386.565298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.565298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.608006 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.331 local terms energy: -125.660218 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -381.620197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.620197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.658958 (E_RNA) where: Base-Base interactions energy: -248.260 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.701 local terms energy: -132.698085 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -36.755 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -353.998902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.998902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.998902 (E_RNA) where: Base-Base interactions energy: -235.150 where: short stacking energy: -115.083 Base-Backbone interact. energy: -1.103 local terms energy: -117.746190 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -371.072134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.072134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.109402 (E_RNA) where: Base-Base interactions energy: -251.753 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.222 local terms energy: -119.134794 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -321.336256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.336256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.399349 (E_RNA) where: Base-Base interactions energy: -211.265 where: short stacking energy: -92.323 Base-Backbone interact. energy: -0.036 local terms energy: -110.098349 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -22.701 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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -214.253458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.253458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.091852 (E_RNA) where: Base-Base interactions energy: -133.177 where: short stacking energy: -62.214 Base-Backbone interact. energy: 0.449 local terms energy: -83.364359 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -289.969022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.969022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.976564 (E_RNA) where: Base-Base interactions energy: -181.736 where: short stacking energy: -82.512 Base-Backbone interact. energy: -2.416 local terms energy: -105.824737 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -21.112 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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -213.186569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.186569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.960154 (E_RNA) where: Base-Base interactions energy: -152.118 where: short stacking energy: -74.634 Base-Backbone interact. energy: -0.319 local terms energy: -69.522454 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 8.774 (S_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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -392.394542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.394542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.451724 (E_RNA) where: Base-Base interactions energy: -254.964 where: short stacking energy: -124.951 Base-Backbone interact. energy: -0.034 local terms energy: -137.453859 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -376.716795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.793800 (E_RNA) where: Base-Base interactions energy: -246.567 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.502 local terms energy: -129.724385 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -31.956 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: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -357.048587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.048587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.148178 (E_RNA) where: Base-Base interactions energy: -242.641 where: short stacking energy: -105.760 Base-Backbone interact. energy: -0.631 local terms energy: -113.876571 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -29.556 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: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -378.898641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.898641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.941050 (E_RNA) where: Base-Base interactions energy: -258.410 where: short stacking energy: -110.851 Base-Backbone interact. energy: 0.142 local terms energy: -120.673673 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -38.313 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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -329.347637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.347637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.387579 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -93.305 Base-Backbone interact. energy: -1.030 local terms energy: -115.981859 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -27.480 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: 9 Temperature: 1.150000 Total energy: -299.714916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.714916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.808047 (E_RNA) where: Base-Base interactions energy: -194.139 where: short stacking energy: -96.047 Base-Backbone interact. energy: -0.616 local terms energy: -105.053340 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -21.031 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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -236.786417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.786417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.683292 (E_RNA) where: Base-Base interactions energy: -158.274 where: short stacking energy: -66.811 Base-Backbone interact. energy: -1.292 local terms energy: -81.116724 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -298.607546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.607546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.709490 (E_RNA) where: Base-Base interactions energy: -207.203 where: short stacking energy: -93.742 Base-Backbone interact. energy: 0.984 local terms energy: -92.491002 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -175.715075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.715075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.259417 (E_RNA) where: Base-Base interactions energy: -102.132 where: short stacking energy: -50.706 Base-Backbone interact. energy: -0.647 local terms energy: -77.480768 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -411.126850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.126850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.252777 (E_RNA) where: Base-Base interactions energy: -277.568 where: short stacking energy: -144.275 Base-Backbone interact. energy: -0.004 local terms energy: -133.680735 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -404.968317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.968317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.054396 (E_RNA) where: Base-Base interactions energy: -267.531 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.294 local terms energy: -137.228944 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -392.763112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.763112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.864803 (E_RNA) where: Base-Base interactions energy: -261.519 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.921 local terms energy: -130.424534 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -34.454 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: 10 Temperature: 1.050000 Total energy: -364.817351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.817351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.958064 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -111.984 Base-Backbone interact. energy: -0.424 local terms energy: -118.658020 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -367.900296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.900296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.048767 (E_RNA) where: Base-Base interactions energy: -244.991 where: short stacking energy: -115.806 Base-Backbone interact. energy: -0.051 local terms energy: -123.007338 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.171 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: 10 Temperature: 1.150000 Total energy: -369.253452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.253452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.335147 (E_RNA) where: Base-Base interactions energy: -242.555 where: short stacking energy: -113.354 Base-Backbone interact. energy: -1.329 local terms energy: -125.451694 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -34.867 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -296.911845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.911845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.004487 (E_RNA) where: Base-Base interactions energy: -191.798 where: short stacking energy: -93.176 Base-Backbone interact. energy: 0.124 local terms energy: -105.331302 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -23.417 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: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -264.402254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.402254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.773268 (E_RNA) where: Base-Base interactions energy: -167.947 where: short stacking energy: -91.682 Base-Backbone interact. energy: -0.981 local terms energy: -95.845448 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -16.497 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: 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: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -217.867006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.867006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.925380 (E_RNA) where: Base-Base interactions energy: -141.145 where: short stacking energy: -65.204 Base-Backbone interact. energy: -0.422 local terms energy: -77.358080 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -411.080816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.080816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.283182 (E_RNA) where: Base-Base interactions energy: -272.630 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.282 local terms energy: -138.371364 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -399.159396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.159396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.387528 (E_RNA) where: Base-Base interactions energy: -265.356 where: short stacking energy: -128.132 Base-Backbone interact. energy: -0.329 local terms energy: -133.702830 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -396.696520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.696520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.808879 (E_RNA) where: Base-Base interactions energy: -271.015 where: short stacking energy: -129.838 Base-Backbone interact. energy: -0.015 local terms energy: -125.778579 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -374.186447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.186447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.201732 (E_RNA) where: Base-Base interactions energy: -246.096 where: short stacking energy: -112.982 Base-Backbone interact. energy: -0.955 local terms energy: -127.151347 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -359.559959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.559959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.653081 (E_RNA) where: Base-Base interactions energy: -240.858 where: short stacking energy: -127.011 Base-Backbone interact. energy: -1.021 local terms energy: -117.774613 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -33.680 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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -310.033233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.033233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.136532 (E_RNA) where: Base-Base interactions energy: -200.688 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.738 local terms energy: -108.710302 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -27.276 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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -328.046000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.046000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.283034 (E_RNA) where: Base-Base interactions energy: -217.758 where: short stacking energy: -100.857 Base-Backbone interact. energy: -0.718 local terms energy: -109.806853 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -29.033 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: 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: -270.191066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.191066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.354699 (E_RNA) where: Base-Base interactions energy: -180.904 where: short stacking energy: -80.589 Base-Backbone interact. energy: 0.778 local terms energy: -90.229440 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -17.186 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: 11 Temperature: 1.350000 Total energy: -226.865981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.865981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.901858 (E_RNA) where: Base-Base interactions energy: -138.932 where: short stacking energy: -63.945 Base-Backbone interact. energy: -0.252 local terms energy: -87.717233 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -10.087 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: 12 Temperature: 0.900000 Total energy: -410.157025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.157025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.361845 (E_RNA) where: Base-Base interactions energy: -279.623 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.687 local terms energy: -130.051803 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -402.602939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.602939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.602939 (E_RNA) where: Base-Base interactions energy: -269.480 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.593 local terms energy: -132.530337 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -397.856423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.856423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.856423 (E_RNA) where: Base-Base interactions energy: -267.756 where: short stacking energy: -127.214 Base-Backbone interact. energy: -0.091 local terms energy: -130.008866 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.050000 Total energy: -382.513318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.513318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.564098 (E_RNA) where: Base-Base interactions energy: -258.808 where: short stacking energy: -122.161 Base-Backbone interact. energy: 0.640 local terms energy: -124.396687 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -32.292 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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -352.020711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.020711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.047325 (E_RNA) where: Base-Base interactions energy: -232.101 where: short stacking energy: -114.280 Base-Backbone interact. energy: -0.428 local terms energy: -119.518471 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -302.103643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.103643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.227639 (E_RNA) where: Base-Base interactions energy: -195.352 where: short stacking energy: -93.271 Base-Backbone interact. energy: -0.406 local terms energy: -106.468850 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -22.517 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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -308.932002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.932002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.994664 (E_RNA) where: Base-Base interactions energy: -196.273 where: short stacking energy: -98.102 Base-Backbone interact. energy: -0.779 local terms energy: -111.942177 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -24.420 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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -290.522415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.522415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.621514 (E_RNA) where: Base-Base interactions energy: -196.255 where: short stacking energy: -87.982 Base-Backbone interact. energy: 0.040 local terms energy: -94.405883 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -19.268 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: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -260.795884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.795884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.102940 (E_RNA) where: Base-Base interactions energy: -175.511 where: short stacking energy: -79.744 Base-Backbone interact. energy: -0.358 local terms energy: -85.233292 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -237.893223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.893223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.981985 (E_RNA) where: Base-Base interactions energy: -136.634 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.866 local terms energy: -100.482035 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -411.797233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.797233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.804792 (E_RNA) where: Base-Base interactions energy: -273.125 where: short stacking energy: -130.400 Base-Backbone interact. energy: -0.087 local terms energy: -138.592423 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -398.545487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.545487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.742371 (E_RNA) where: Base-Base interactions energy: -269.612 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.333 local terms energy: -128.797347 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -385.877988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.877988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.913068 (E_RNA) where: Base-Base interactions energy: -260.026 where: short stacking energy: -120.880 Base-Backbone interact. energy: -0.102 local terms energy: -125.784864 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -39.465 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: 13 Temperature: 1.050000 Total energy: -390.866841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.866841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.867290 (E_RNA) where: Base-Base interactions energy: -262.700 where: short stacking energy: -124.759 Base-Backbone interact. energy: -0.003 local terms energy: -128.164868 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -367.502955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.502955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.852053 (E_RNA) where: Base-Base interactions energy: -239.560 where: short stacking energy: -120.298 Base-Backbone interact. energy: -0.477 local terms energy: -127.815307 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -332.658553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.658553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.685081 (E_RNA) where: Base-Base interactions energy: -218.864 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.918 local terms energy: -112.902850 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -302.328017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.328017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.391633 (E_RNA) where: Base-Base interactions energy: -192.175 where: short stacking energy: -88.972 Base-Backbone interact. energy: -1.531 local terms energy: -108.685504 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -258.292137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.292137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.658717 (E_RNA) where: Base-Base interactions energy: -161.768 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.421 local terms energy: -96.469544 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -21.619 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: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -313.126426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.126426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.127364 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -87.124 Base-Backbone interact. energy: -1.097 local terms energy: -91.983285 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -285.018991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.018991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.199909 (E_RNA) where: Base-Base interactions energy: -189.395 where: short stacking energy: -95.326 Base-Backbone interact. energy: 0.193 local terms energy: -95.997523 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -21.273 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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -398.477718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.477718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.505197 (E_RNA) where: Base-Base interactions energy: -258.842 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.555 local terms energy: -139.108292 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -396.844619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.844619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.860422 (E_RNA) where: Base-Base interactions energy: -264.559 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.023 local terms energy: -132.278566 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.025 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: 14 Temperature: 1.000000 Total energy: -395.520265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.520265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.591187 (E_RNA) where: Base-Base interactions energy: -268.484 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.675 local terms energy: -126.432342 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -34.691 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: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -386.431568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.431568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.521996 (E_RNA) where: Base-Base interactions energy: -264.824 where: short stacking energy: -131.026 Base-Backbone interact. energy: -0.606 local terms energy: -121.091623 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -357.610513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.610513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.806984 (E_RNA) where: Base-Base interactions energy: -237.090 where: short stacking energy: -112.761 Base-Backbone interact. energy: -0.732 local terms energy: -119.985320 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -377.945125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.945125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.994019 (E_RNA) where: Base-Base interactions energy: -257.991 where: short stacking energy: -107.206 Base-Backbone interact. energy: -0.113 local terms energy: -119.889445 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -34.867 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: 14 Temperature: 1.200000 Total energy: -285.185936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.185936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.597991 (E_RNA) where: Base-Base interactions energy: -184.182 where: short stacking energy: -93.668 Base-Backbone interact. energy: -0.760 local terms energy: -100.656671 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -289.305087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.305087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.427793 (E_RNA) where: Base-Base interactions energy: -186.707 where: short stacking energy: -89.171 Base-Backbone interact. energy: 1.137 local terms energy: -103.858229 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -308.195327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.195327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.433527 (E_RNA) where: Base-Base interactions energy: -206.244 where: short stacking energy: -104.329 Base-Backbone interact. energy: -2.578 local terms energy: -99.611809 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -26.567 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: 14 Temperature: 1.350000 Total energy: -253.045518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.045518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.123521 (E_RNA) where: Base-Base interactions energy: -168.390 where: short stacking energy: -92.396 Base-Backbone interact. energy: 1.926 local terms energy: -86.659554 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -18.795 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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -410.094088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.094088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.248435 (E_RNA) where: Base-Base interactions energy: -279.921 where: short stacking energy: -136.356 Base-Backbone interact. energy: -0.056 local terms energy: -130.271370 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -396.586097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.586097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.586097 (E_RNA) where: Base-Base interactions energy: -265.652 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.346 local terms energy: -130.587719 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 1.000000 Total energy: -394.212018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.212018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.212018 (E_RNA) where: Base-Base interactions energy: -264.232 where: short stacking energy: -132.146 Base-Backbone interact. energy: -0.078 local terms energy: -129.901080 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -366.791551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.791551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.856061 (E_RNA) where: Base-Base interactions energy: -245.937 where: short stacking energy: -115.162 Base-Backbone interact. energy: -0.541 local terms energy: -120.377591 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -32.919 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: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -377.826157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.826157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.141181 (E_RNA) where: Base-Base interactions energy: -251.979 where: short stacking energy: -119.036 Base-Backbone interact. energy: -1.204 local terms energy: -124.957869 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -355.865979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.865979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.024070 (E_RNA) where: Base-Base interactions energy: -235.323 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.007 local terms energy: -120.694650 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -35.206 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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -306.457534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.457534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.495964 (E_RNA) where: Base-Base interactions energy: -221.038 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.006 local terms energy: -85.451990 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -27.422 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: 15 Temperature: 1.250000 Total energy: -279.102804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.102804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.358349 (E_RNA) where: Base-Base interactions energy: -170.837 where: short stacking energy: -87.913 Base-Backbone interact. energy: 1.235 local terms energy: -109.756395 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -23.567 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: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -280.533459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.533459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.675353 (E_RNA) where: Base-Base interactions energy: -179.656 where: short stacking energy: -82.720 Base-Backbone interact. energy: -0.945 local terms energy: -100.073948 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -21.122 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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -276.012568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.012568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.100078 (E_RNA) where: Base-Base interactions energy: -184.172 where: short stacking energy: -89.138 Base-Backbone interact. energy: 0.153 local terms energy: -92.081874 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -411.057882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.057882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.081894 (E_RNA) where: Base-Base interactions energy: -278.785 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.019 local terms energy: -132.277945 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -36.623 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: 16 Temperature: 0.950000 Total energy: -392.757442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.757442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.763250 (E_RNA) where: Base-Base interactions energy: -270.283 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.349 local terms energy: -122.130342 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -33.519 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -387.129746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.129746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.129746 (E_RNA) where: Base-Base interactions energy: -274.593 where: short stacking energy: -134.668 Base-Backbone interact. energy: -0.527 local terms energy: -112.009714 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.988 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -378.838350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.838350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.926739 (E_RNA) where: Base-Base interactions energy: -258.134 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.011 local terms energy: -120.780977 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -39.860 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -372.057024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.057024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.069632 (E_RNA) where: Base-Base interactions energy: -267.582 where: short stacking energy: -128.552 Base-Backbone interact. energy: -0.021 local terms energy: -104.467080 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -37.307 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: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -342.931579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.931579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.095374 (E_RNA) where: Base-Base interactions energy: -224.541 where: short stacking energy: -105.518 Base-Backbone interact. energy: 0.617 local terms energy: -119.171065 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -306.008785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.008785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.027226 (E_RNA) where: Base-Base interactions energy: -204.263 where: short stacking energy: -85.718 Base-Backbone interact. energy: -0.227 local terms energy: -101.537505 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -22.951 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: 16 Temperature: 1.250000 Total energy: -274.256771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.256771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.857693 (E_RNA) where: Base-Base interactions energy: -178.132 where: short stacking energy: -93.166 Base-Backbone interact. energy: -1.017 local terms energy: -95.708645 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -283.964218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.964218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.571072 (E_RNA) where: Base-Base interactions energy: -179.325 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.364 local terms energy: -104.881723 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -263.272596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.272596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.407988 (E_RNA) where: Base-Base interactions energy: -165.060 where: short stacking energy: -74.875 Base-Backbone interact. energy: -1.576 local terms energy: -96.771440 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -15.681 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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -406.704906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.704906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.704906 (E_RNA) where: Base-Base interactions energy: -267.301 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.279 local terms energy: -139.124753 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -41.078 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -399.747319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.747319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.757647 (E_RNA) where: Base-Base interactions energy: -264.256 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.324 local terms energy: -135.176889 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.139 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: 17 Temperature: 1.000000 Total energy: -394.559074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.559074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.676165 (E_RNA) where: Base-Base interactions energy: -268.110 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.188 local terms energy: -126.378653 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -372.184842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.184842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.332980 (E_RNA) where: Base-Base interactions energy: -251.038 where: short stacking energy: -119.664 Base-Backbone interact. energy: -1.937 local terms energy: -119.357227 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -357.545695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.545695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.545695 (E_RNA) where: Base-Base interactions energy: -235.374 where: short stacking energy: -112.538 Base-Backbone interact. energy: -1.356 local terms energy: -120.816618 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -329.440592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.440592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.899923 (E_RNA) where: Base-Base interactions energy: -222.047 where: short stacking energy: -110.171 Base-Backbone interact. energy: -1.014 local terms energy: -106.839041 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -317.716736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.716736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.805662 (E_RNA) where: Base-Base interactions energy: -212.893 where: short stacking energy: -100.273 Base-Backbone interact. energy: -0.226 local terms energy: -104.686600 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -28.166 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -292.493405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.493405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.530379 (E_RNA) where: Base-Base interactions energy: -197.618 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.768 local terms energy: -94.144588 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -292.290343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.290343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.614600 (E_RNA) where: Base-Base interactions energy: -188.910 where: short stacking energy: -86.734 Base-Backbone interact. energy: -0.455 local terms energy: -103.249670 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -21.110 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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -240.964805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.964805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.013521 (E_RNA) where: Base-Base interactions energy: -162.049 where: short stacking energy: -68.759 Base-Backbone interact. energy: -0.098 local terms energy: -78.866810 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -9.211 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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -406.757732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.757732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.981594 (E_RNA) where: Base-Base interactions energy: -274.738 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.007 local terms energy: -132.236253 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -36.968 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: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -397.052127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.052127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.114297 (E_RNA) where: Base-Base interactions energy: -259.738 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.577 local terms energy: -136.800059 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -39.700 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -385.465484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.465484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.734050 (E_RNA) where: Base-Base interactions energy: -258.736 where: short stacking energy: -128.370 Base-Backbone interact. energy: -0.178 local terms energy: -126.819325 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -33.902 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: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -384.044531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.044531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.072373 (E_RNA) where: Base-Base interactions energy: -255.900 where: short stacking energy: -121.672 Base-Backbone interact. energy: 0.211 local terms energy: -128.383416 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -36.507 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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -340.503291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.503291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.503291 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.592 local terms energy: -110.437505 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.150000 Total energy: -321.712371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.712371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.796124 (E_RNA) where: Base-Base interactions energy: -206.550 where: short stacking energy: -97.776 Base-Backbone interact. energy: -0.110 local terms energy: -115.136578 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -306.916375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.916375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.986370 (E_RNA) where: Base-Base interactions energy: -201.251 where: short stacking energy: -104.740 Base-Backbone interact. energy: -2.700 local terms energy: -103.035887 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -23.069 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: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -292.923799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.923799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.018056 (E_RNA) where: Base-Base interactions energy: -197.096 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.267 local terms energy: -95.654530 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -23.372 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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -305.827041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.827041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.126383 (E_RNA) where: Base-Base interactions energy: -204.691 where: short stacking energy: -90.861 Base-Backbone interact. energy: -0.251 local terms energy: -101.184366 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -289.398978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.398978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.676070 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -89.846 Base-Backbone interact. energy: 3.450 local terms energy: -93.408493 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -21.352 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: 19 Temperature: 0.900000 Total energy: -408.165834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.165834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.283963 (E_RNA) where: Base-Base interactions energy: -268.611 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.746 local terms energy: -138.927146 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -38.453 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -394.516361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.516361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.536669 (E_RNA) where: Base-Base interactions energy: -262.941 where: short stacking energy: -126.178 Base-Backbone interact. energy: 0.888 local terms energy: -132.482781 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -383.328007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.328007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.341475 (E_RNA) where: Base-Base interactions energy: -258.996 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.117 local terms energy: -124.228033 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -33.798 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -377.683826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.683826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.903453 (E_RNA) where: Base-Base interactions energy: -261.150 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.009 local terms energy: -116.744644 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -345.286533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.286533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.387276 (E_RNA) where: Base-Base interactions energy: -219.982 where: short stacking energy: -103.605 Base-Backbone interact. energy: -0.539 local terms energy: -124.867056 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -31.216 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -321.311616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.311616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.340193 (E_RNA) where: Base-Base interactions energy: -206.058 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.999 local terms energy: -114.283494 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -26.573 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: 19 Temperature: 1.200000 Total energy: -369.192207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.192207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.321492 (E_RNA) where: Base-Base interactions energy: -244.325 where: short stacking energy: -111.821 Base-Backbone interact. energy: -0.286 local terms energy: -124.710735 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -314.190146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.190146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.208617 (E_RNA) where: Base-Base interactions energy: -208.894 where: short stacking energy: -94.790 Base-Backbone interact. energy: -0.182 local terms energy: -105.132325 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -20.169 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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -318.000568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.000568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.298972 (E_RNA) where: Base-Base interactions energy: -221.818 where: short stacking energy: -94.634 Base-Backbone interact. energy: -2.157 local terms energy: -94.324104 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -295.333194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.333194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.467032 (E_RNA) where: Base-Base interactions energy: -186.543 where: short stacking energy: -87.543 Base-Backbone interact. energy: -1.023 local terms energy: -107.900746 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -21.139 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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -408.624761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.624761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.710548 (E_RNA) where: Base-Base interactions energy: -277.943 where: short stacking energy: -136.855 Base-Backbone interact. energy: -0.587 local terms energy: -130.180023 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -402.424056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.424056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.470921 (E_RNA) where: Base-Base interactions energy: -272.144 where: short stacking energy: -133.713 Base-Backbone interact. energy: 0.038 local terms energy: -130.365068 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -390.119328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.119328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.237017 (E_RNA) where: Base-Base interactions energy: -255.742 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.583 local terms energy: -133.911914 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -36.908 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: 20 Temperature: 1.050000 Total energy: -373.449652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.449652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.674455 (E_RNA) where: Base-Base interactions energy: -253.403 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.670 local terms energy: -119.601527 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -346.642411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.642411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.673281 (E_RNA) where: Base-Base interactions energy: -236.400 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.584 local terms energy: -109.689624 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -333.191088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.191088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.196692 (E_RNA) where: Base-Base interactions energy: -213.187 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.111 local terms energy: -119.898389 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -29.888 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -324.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641109 (E_RNA) where: Base-Base interactions energy: -213.745 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.399 local terms energy: -110.497594 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -315.851400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.851400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.998215 (E_RNA) where: Base-Base interactions energy: -208.203 where: short stacking energy: -99.495 Base-Backbone interact. energy: -0.043 local terms energy: -107.752824 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -29.363 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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -302.079149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.079149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.404619 (E_RNA) where: Base-Base interactions energy: -201.970 where: short stacking energy: -82.671 Base-Backbone interact. energy: -0.274 local terms energy: -100.160553 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -23.964 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -283.349322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.349322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.516093 (E_RNA) where: Base-Base interactions energy: -178.338 where: short stacking energy: -78.833 Base-Backbone interact. energy: -0.032 local terms energy: -105.146442 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -408.542512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.542512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.542512 (E_RNA) where: Base-Base interactions energy: -278.280 where: short stacking energy: -134.053 Base-Backbone interact. energy: -1.845 local terms energy: -128.418358 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 0.950000 Total energy: -400.403346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.403346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.500422 (E_RNA) where: Base-Base interactions energy: -275.361 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.301 local terms energy: -124.838200 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -33.794 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: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -373.348532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.348532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.446445 (E_RNA) where: Base-Base interactions energy: -261.699 where: short stacking energy: -114.783 Base-Backbone interact. energy: -0.009 local terms energy: -111.738458 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -382.580872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.580872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.836076 (E_RNA) where: Base-Base interactions energy: -253.159 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.285 local terms energy: -129.391908 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -344.990741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.990741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.219521 (E_RNA) where: Base-Base interactions energy: -237.965 where: short stacking energy: -108.631 Base-Backbone interact. energy: 1.330 local terms energy: -108.584176 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -352.565818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.565818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.574794 (E_RNA) where: Base-Base interactions energy: -242.838 where: short stacking energy: -116.165 Base-Backbone interact. energy: 0.219 local terms energy: -109.955506 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -323.932502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.932502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.128405 (E_RNA) where: Base-Base interactions energy: -221.854 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.427 local terms energy: -101.846629 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -299.881464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.881464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.121489 (E_RNA) where: Base-Base interactions energy: -193.673 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.228 local terms energy: -106.220234 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -272.832313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.832313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.833666 (E_RNA) where: Base-Base interactions energy: -178.125 where: short stacking energy: -85.175 Base-Backbone interact. energy: -0.148 local terms energy: -94.560993 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -19.016 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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -272.683005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.683005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.304008 (E_RNA) where: Base-Base interactions energy: -177.638 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.134 local terms energy: -95.531974 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -402.682338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.682338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.733098 (E_RNA) where: Base-Base interactions energy: -277.486 where: short stacking energy: -132.065 Base-Backbone interact. energy: -0.069 local terms energy: -125.178328 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -39.547 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: 22 Temperature: 0.950000 Total energy: -397.176784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.176784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.270287 (E_RNA) where: Base-Base interactions energy: -269.893 where: short stacking energy: -130.948 Base-Backbone interact. energy: -0.279 local terms energy: -127.098276 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -35.647 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -385.590224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.590224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.667096 (E_RNA) where: Base-Base interactions energy: -270.617 where: short stacking energy: -132.515 Base-Backbone interact. energy: -0.404 local terms energy: -114.646195 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -380.398163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.398163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.453416 (E_RNA) where: Base-Base interactions energy: -268.955 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.005 local terms energy: -111.492899 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -372.477282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.477282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.532981 (E_RNA) where: Base-Base interactions energy: -250.120 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.151 local terms energy: -122.262684 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -308.673059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.673059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706158 (E_RNA) where: Base-Base interactions energy: -212.951 where: short stacking energy: -106.433 Base-Backbone interact. energy: -0.013 local terms energy: -95.741924 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -27.740 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: 22 Temperature: 1.200000 Total energy: -329.800913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.800913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.895111 (E_RNA) where: Base-Base interactions energy: -229.844 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.684 local terms energy: -99.367371 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -27.406 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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -282.881265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.881265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.128915 (E_RNA) where: Base-Base interactions energy: -187.451 where: short stacking energy: -89.102 Base-Backbone interact. energy: -0.295 local terms energy: -95.382865 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -293.015199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.015199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.015199 (E_RNA) where: Base-Base interactions energy: -194.068 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.426 local terms energy: -98.521294 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: -0.000 (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: 22 Temperature: 1.350000 Total energy: -269.295083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.295083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.691511 (E_RNA) where: Base-Base interactions energy: -188.142 where: short stacking energy: -89.092 Base-Backbone interact. energy: -1.562 local terms energy: -79.987054 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -17.149 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: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -403.905715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.905715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.102793 (E_RNA) where: Base-Base interactions energy: -277.034 where: short stacking energy: -125.798 Base-Backbone interact. energy: -1.151 local terms energy: -125.918240 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -395.215911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.215911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.215911 (E_RNA) where: Base-Base interactions energy: -270.305 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.007 local terms energy: -124.904420 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -35.724 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -388.700537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.700537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.788241 (E_RNA) where: Base-Base interactions energy: -262.352 where: short stacking energy: -124.084 Base-Backbone interact. energy: -0.038 local terms energy: -126.398377 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -37.200 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: 23 Temperature: 1.050000 Total energy: -371.581531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.581531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.581531 (E_RNA) where: Base-Base interactions energy: -243.594 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.530 local terms energy: -127.456921 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.100000 Total energy: -362.384719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.384719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.438930 (E_RNA) where: Base-Base interactions energy: -243.104 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.410 local terms energy: -118.925563 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -33.533 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: 23 Temperature: 1.150000 Total energy: -366.743425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.743425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.811413 (E_RNA) where: Base-Base interactions energy: -260.081 where: short stacking energy: -123.548 Base-Backbone interact. energy: -0.132 local terms energy: -106.598277 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -357.750046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.750046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.888169 (E_RNA) where: Base-Base interactions energy: -233.730 where: short stacking energy: -121.583 Base-Backbone interact. energy: -0.500 local terms energy: -123.658159 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -35.665 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -288.197301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.197301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.278518 (E_RNA) where: Base-Base interactions energy: -193.246 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.300 local terms energy: -94.732231 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -294.153103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.153103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166049 (E_RNA) where: Base-Base interactions energy: -191.683 where: short stacking energy: -88.894 Base-Backbone interact. energy: -0.827 local terms energy: -101.655901 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -20.049 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: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -283.718695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.718695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.764108 (E_RNA) where: Base-Base interactions energy: -189.999 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.029 local terms energy: -93.735664 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -20.518 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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -387.537035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.537035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.665747 (E_RNA) where: Base-Base interactions energy: -261.898 where: short stacking energy: -131.630 Base-Backbone interact. energy: 1.024 local terms energy: -126.791689 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -37.338 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -399.198020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.198020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.198020 (E_RNA) where: Base-Base interactions energy: -266.823 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.011 local terms energy: -132.364349 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -390.988289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.988289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.097787 (E_RNA) where: Base-Base interactions energy: -257.007 where: short stacking energy: -121.049 Base-Backbone interact. energy: -2.287 local terms energy: -131.804184 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -36.380 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -353.514169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.514169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.515900 (E_RNA) where: Base-Base interactions energy: -236.004 where: short stacking energy: -112.836 Base-Backbone interact. energy: 0.049 local terms energy: -117.561576 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -374.229174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.229174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.327898 (E_RNA) where: Base-Base interactions energy: -251.695 where: short stacking energy: -122.018 Base-Backbone interact. energy: -0.700 local terms energy: -121.932612 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -346.910683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.910683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.916575 (E_RNA) where: Base-Base interactions energy: -227.259 where: short stacking energy: -100.066 Base-Backbone interact. energy: -0.754 local terms energy: -118.902934 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -35.540 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: 24 Temperature: 1.200000 Total energy: -286.644868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.644868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.751658 (E_RNA) where: Base-Base interactions energy: -186.446 where: short stacking energy: -98.343 Base-Backbone interact. energy: -0.847 local terms energy: -99.458282 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -16.143 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -311.469828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.469828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.479818 (E_RNA) where: Base-Base interactions energy: -210.439 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.276 local terms energy: -100.764757 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -272.870157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.870157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.369527 (E_RNA) where: Base-Base interactions energy: -179.573 where: short stacking energy: -85.842 Base-Backbone interact. energy: -2.341 local terms energy: -91.455575 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -255.917157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.917157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.130530 (E_RNA) where: Base-Base interactions energy: -162.354 where: short stacking energy: -79.055 Base-Backbone interact. energy: 0.846 local terms energy: -94.622952 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -401.599263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.599263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.677700 (E_RNA) where: Base-Base interactions energy: -271.409 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.895 local terms energy: -129.374173 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -395.818858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.818858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.977784 (E_RNA) where: Base-Base interactions energy: -272.151 where: short stacking energy: -128.907 Base-Backbone interact. energy: -0.113 local terms energy: -123.713674 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -38.960 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: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -391.475749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.475749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.625274 (E_RNA) where: Base-Base interactions energy: -265.221 where: short stacking energy: -137.864 Base-Backbone interact. energy: -0.131 local terms energy: -126.273757 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -372.070576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.070576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.070576 (E_RNA) where: Base-Base interactions energy: -240.937 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.011 local terms energy: -131.122860 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -38.697 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -340.043033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.043033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.107387 (E_RNA) where: Base-Base interactions energy: -227.844 where: short stacking energy: -107.344 Base-Backbone interact. energy: -0.581 local terms energy: -111.681770 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -30.004 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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -345.561062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.561062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.564427 (E_RNA) where: Base-Base interactions energy: -223.462 where: short stacking energy: -103.733 Base-Backbone interact. energy: -1.437 local terms energy: -120.665850 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -29.597 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -285.452053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.452053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.605980 (E_RNA) where: Base-Base interactions energy: -177.795 where: short stacking energy: -93.580 Base-Backbone interact. energy: -0.519 local terms energy: -107.292349 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -270.022242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.022242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.493282 (E_RNA) where: Base-Base interactions energy: -168.630 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.249 local terms energy: -101.614275 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -297.521613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.521613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.614519 (E_RNA) where: Base-Base interactions energy: -192.020 where: short stacking energy: -89.170 Base-Backbone interact. energy: -1.456 local terms energy: -104.139012 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -19.645 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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -254.728719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.728719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.811305 (E_RNA) where: Base-Base interactions energy: -168.811 where: short stacking energy: -91.149 Base-Backbone interact. energy: -0.686 local terms energy: -85.313980 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -401.908927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.908927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.939607 (E_RNA) where: Base-Base interactions energy: -268.547 where: short stacking energy: -125.012 Base-Backbone interact. energy: -1.069 local terms energy: -132.323403 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -36.788 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -388.425960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.425960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.477183 (E_RNA) where: Base-Base interactions energy: -261.648 where: short stacking energy: -127.316 Base-Backbone interact. energy: -0.001 local terms energy: -126.828171 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -37.371 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -381.853853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.853853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.858167 (E_RNA) where: Base-Base interactions energy: -251.627 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.487 local terms energy: -129.744451 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -35.817 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -381.397489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.397489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.465210 (E_RNA) where: Base-Base interactions energy: -253.758 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.140 local terms energy: -127.566871 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -364.077745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.077745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.126633 (E_RNA) where: Base-Base interactions energy: -247.675 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.205 local terms energy: -116.246314 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -332.809694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.809694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.809694 (E_RNA) where: Base-Base interactions energy: -216.669 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.494 local terms energy: -115.646952 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.200000 Total energy: -312.124706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.124706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.190149 (E_RNA) where: Base-Base interactions energy: -206.182 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.188 local terms energy: -105.820352 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -27.197 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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -297.050294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.050294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.764570 (E_RNA) where: Base-Base interactions energy: -183.100 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.808 local terms energy: -113.856492 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -286.847853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.847853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.957233 (E_RNA) where: Base-Base interactions energy: -192.673 where: short stacking energy: -88.372 Base-Backbone interact. energy: 0.164 local terms energy: -94.447907 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -254.974363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.974363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.123131 (E_RNA) where: Base-Base interactions energy: -163.703 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.568 local terms energy: -90.852729 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -15.905 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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -405.456680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.456680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.500430 (E_RNA) where: Base-Base interactions energy: -272.017 where: short stacking energy: -128.864 Base-Backbone interact. energy: -0.070 local terms energy: -133.412878 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -392.463859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.463859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.558502 (E_RNA) where: Base-Base interactions energy: -263.832 where: short stacking energy: -131.452 Base-Backbone interact. energy: -0.016 local terms energy: -128.710655 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -379.499939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.499939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.500800 (E_RNA) where: Base-Base interactions energy: -259.893 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.115 local terms energy: -119.492123 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -33.090 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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -390.730646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.730646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.879382 (E_RNA) where: Base-Base interactions energy: -261.874 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.001 local terms energy: -129.004890 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -374.978181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.978181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.030973 (E_RNA) where: Base-Base interactions energy: -258.324 where: short stacking energy: -124.502 Base-Backbone interact. energy: -0.045 local terms energy: -116.661335 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -34.829 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: 27 Temperature: 1.150000 Total energy: -315.199925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.199925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.414512 (E_RNA) where: Base-Base interactions energy: -202.741 where: short stacking energy: -98.277 Base-Backbone interact. energy: -1.304 local terms energy: -111.368748 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -24.843 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -324.388318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.388318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.700420 (E_RNA) where: Base-Base interactions energy: -213.057 where: short stacking energy: -101.275 Base-Backbone interact. energy: 0.678 local terms energy: -112.321609 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -296.197368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.197368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.362013 (E_RNA) where: Base-Base interactions energy: -198.298 where: short stacking energy: -100.429 Base-Backbone interact. energy: -0.410 local terms energy: -97.654254 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -274.633398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.633398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.808429 (E_RNA) where: Base-Base interactions energy: -168.221 where: short stacking energy: -80.114 Base-Backbone interact. energy: -3.327 local terms energy: -103.260151 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -271.596478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.596478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.657858 (E_RNA) where: Base-Base interactions energy: -173.123 where: short stacking energy: -86.156 Base-Backbone interact. energy: -0.114 local terms energy: -98.420416 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -16.179 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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -411.322732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.322732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.338263 (E_RNA) where: Base-Base interactions energy: -277.167 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.238 local terms energy: -133.933406 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -38.304 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: 28 Temperature: 0.950000 Total energy: -399.268694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.268694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.284963 (E_RNA) where: Base-Base interactions energy: -271.960 where: short stacking energy: -130.911 Base-Backbone interact. energy: -1.098 local terms energy: -126.226771 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -39.255 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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -390.759579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.759579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.770158 (E_RNA) where: Base-Base interactions energy: -271.337 where: short stacking energy: -130.293 Base-Backbone interact. energy: -1.799 local terms energy: -117.634579 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -375.411320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.411320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.560120 (E_RNA) where: Base-Base interactions energy: -250.683 where: short stacking energy: -118.291 Base-Backbone interact. energy: -0.057 local terms energy: -124.819453 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -354.005919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.005919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.017366 (E_RNA) where: Base-Base interactions energy: -239.358 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.525 local terms energy: -114.134435 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -30.825 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: 28 Temperature: 1.150000 Total energy: -317.410866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.410866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.419087 (E_RNA) where: Base-Base interactions energy: -216.427 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.532 local terms energy: -100.460138 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -25.459 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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -286.074396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.074396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.234411 (E_RNA) where: Base-Base interactions energy: -181.002 where: short stacking energy: -96.266 Base-Backbone interact. energy: -0.638 local terms energy: -104.595017 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -308.866874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.866874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.083219 (E_RNA) where: Base-Base interactions energy: -207.242 where: short stacking energy: -90.362 Base-Backbone interact. energy: -0.062 local terms energy: -101.779595 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -282.336906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.336906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.868695 (E_RNA) where: Base-Base interactions energy: -174.114 where: short stacking energy: -80.810 Base-Backbone interact. energy: -0.508 local terms energy: -108.246482 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -275.808282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.808282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.292910 (E_RNA) where: Base-Base interactions energy: -175.762 where: short stacking energy: -87.551 Base-Backbone interact. energy: -0.551 local terms energy: -99.980281 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -412.340018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.340018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.408592 (E_RNA) where: Base-Base interactions energy: -277.484 where: short stacking energy: -134.368 Base-Backbone interact. energy: -1.993 local terms energy: -132.931309 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -398.727922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.727922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.756829 (E_RNA) where: Base-Base interactions energy: -273.576 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.157 local terms energy: -125.023773 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -41.536 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: 29 Temperature: 1.000000 Total energy: -394.513152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.513152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.513500 (E_RNA) where: Base-Base interactions energy: -258.702 where: short stacking energy: -121.698 Base-Backbone interact. energy: 0.001 local terms energy: -135.813130 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.050000 Total energy: -369.587278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.587278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.595121 (E_RNA) where: Base-Base interactions energy: -247.934 where: short stacking energy: -123.627 Base-Backbone interact. energy: -0.001 local terms energy: -121.659840 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -383.948196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.948196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.189467 (E_RNA) where: Base-Base interactions energy: -254.306 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.857 local terms energy: -129.027127 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -346.237155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.237155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.271785 (E_RNA) where: Base-Base interactions energy: -232.412 where: short stacking energy: -114.382 Base-Backbone interact. energy: -0.239 local terms energy: -113.620642 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -28.261 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -282.581970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.581970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.671471 (E_RNA) where: Base-Base interactions energy: -193.394 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.482 local terms energy: -88.795413 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -298.884221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.884221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.001139 (E_RNA) where: Base-Base interactions energy: -192.675 where: short stacking energy: -88.728 Base-Backbone interact. energy: -0.334 local terms energy: -105.991233 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -27.889 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: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -259.588522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.588522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.774729 (E_RNA) where: Base-Base interactions energy: -163.318 where: short stacking energy: -82.840 Base-Backbone interact. energy: 0.114 local terms energy: -96.571358 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -261.725848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.725848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.092661 (E_RNA) where: Base-Base interactions energy: -155.795 where: short stacking energy: -72.238 Base-Backbone interact. energy: -0.909 local terms energy: -105.388733 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -16.489 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -409.651542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.651542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.687077 (E_RNA) where: Base-Base interactions energy: -272.963 where: short stacking energy: -132.460 Base-Backbone interact. energy: -0.566 local terms energy: -136.157828 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -396.345835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.345835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.345835 (E_RNA) where: Base-Base interactions energy: -271.849 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.575 local terms energy: -123.922195 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 1.000000 Total energy: -377.393058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.393058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.437162 (E_RNA) where: Base-Base interactions energy: -266.100 where: short stacking energy: -132.640 Base-Backbone interact. energy: -0.232 local terms energy: -111.105925 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -375.654874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.654874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.689650 (E_RNA) where: Base-Base interactions energy: -256.304 where: short stacking energy: -116.585 Base-Backbone interact. energy: -1.403 local terms energy: -117.982709 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -350.824394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.824394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.836623 (E_RNA) where: Base-Base interactions energy: -235.143 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.531 local terms energy: -115.162415 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -349.837200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.837200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.079862 (E_RNA) where: Base-Base interactions energy: -223.989 where: short stacking energy: -109.275 Base-Backbone interact. energy: -0.007 local terms energy: -126.083714 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -31.394 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -320.417973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.417973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.504219 (E_RNA) where: Base-Base interactions energy: -206.856 where: short stacking energy: -104.859 Base-Backbone interact. energy: -0.220 local terms energy: -113.428491 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -277.972130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.972130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.732659 (E_RNA) where: Base-Base interactions energy: -174.347 where: short stacking energy: -92.122 Base-Backbone interact. energy: -0.344 local terms energy: -104.041794 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -273.582579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.582579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.620271 (E_RNA) where: Base-Base interactions energy: -170.833 where: short stacking energy: -83.303 Base-Backbone interact. energy: -0.479 local terms energy: -102.308477 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -21.747 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: 30 Temperature: 1.350000 Total energy: -263.388441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.388441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.433104 (E_RNA) where: Base-Base interactions energy: -176.349 where: short stacking energy: -84.892 Base-Backbone interact. energy: -1.415 local terms energy: -85.668928 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -15.336 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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -411.211696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.211696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.228704 (E_RNA) where: Base-Base interactions energy: -276.140 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.089 local terms energy: -134.999939 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -404.675789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.675789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.772953 (E_RNA) where: Base-Base interactions energy: -264.722 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.469 local terms energy: -139.581633 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -38.920 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -374.142127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.142127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.151218 (E_RNA) where: Base-Base interactions energy: -242.226 where: short stacking energy: -118.489 Base-Backbone interact. energy: -0.693 local terms energy: -131.232415 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -37.277 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: 31 Temperature: 1.050000 Total energy: -364.806099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.806099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.831282 (E_RNA) where: Base-Base interactions energy: -251.583 where: short stacking energy: -117.807 Base-Backbone interact. energy: -0.083 local terms energy: -113.164751 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -33.405 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -359.409627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.409627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.412636 (E_RNA) where: Base-Base interactions energy: -243.504 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.109 local terms energy: -115.800377 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -31.381 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -331.188696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.188696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.596845 (E_RNA) where: Base-Base interactions energy: -224.022 where: short stacking energy: -115.009 Base-Backbone interact. energy: -1.141 local terms energy: -106.434465 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -324.817076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.817076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.896606 (E_RNA) where: Base-Base interactions energy: -229.299 where: short stacking energy: -111.189 Base-Backbone interact. energy: 2.949 local terms energy: -98.547192 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -9.103 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -29.602 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: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -275.139256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.139256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.231147 (E_RNA) where: Base-Base interactions energy: -177.830 where: short stacking energy: -83.137 Base-Backbone interact. energy: -0.242 local terms energy: -97.158765 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -16.842 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -283.270041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.270041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.415251 (E_RNA) where: Base-Base interactions energy: -181.910 where: short stacking energy: -94.644 Base-Backbone interact. energy: -0.265 local terms energy: -101.240353 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -253.753375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.753375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.832542 (E_RNA) where: Base-Base interactions energy: -177.404 where: short stacking energy: -79.780 Base-Backbone interact. energy: -0.306 local terms energy: -76.122751 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -18.660 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: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -404.179180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.179180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.372225 (E_RNA) where: Base-Base interactions energy: -267.388 where: short stacking energy: -124.582 Base-Backbone interact. energy: -0.094 local terms energy: -136.890443 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -41.401 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -397.931314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.931314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.037075 (E_RNA) where: Base-Base interactions energy: -270.447 where: short stacking energy: -122.552 Base-Backbone interact. energy: 1.794 local terms energy: -129.383901 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -382.514142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.514142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.604797 (E_RNA) where: Base-Base interactions energy: -265.003 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.166 local terms energy: -117.435211 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -388.746542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.746542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.023869 (E_RNA) where: Base-Base interactions energy: -263.039 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.010 local terms energy: -125.975123 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -368.698496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.698496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.706810 (E_RNA) where: Base-Base interactions energy: -247.340 where: short stacking energy: -106.830 Base-Backbone interact. energy: -0.122 local terms energy: -121.245388 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -33.855 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: 32 Temperature: 1.150000 Total energy: -344.657132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.657132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.787532 (E_RNA) where: Base-Base interactions energy: -227.351 where: short stacking energy: -104.992 Base-Backbone interact. energy: -1.205 local terms energy: -116.231224 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -325.291751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.291751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.506781 (E_RNA) where: Base-Base interactions energy: -216.372 where: short stacking energy: -106.797 Base-Backbone interact. energy: -0.282 local terms energy: -108.853309 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -28.206 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: 32 Temperature: 1.250000 Total energy: -317.503915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.503915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.652690 (E_RNA) where: Base-Base interactions energy: -208.243 where: short stacking energy: -92.765 Base-Backbone interact. energy: -1.158 local terms energy: -108.252037 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -28.716 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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -275.352530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.352530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.465478 (E_RNA) where: Base-Base interactions energy: -185.263 where: short stacking energy: -97.587 Base-Backbone interact. energy: 1.363 local terms energy: -91.564759 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -20.851 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -243.258719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.258719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.665535 (E_RNA) where: Base-Base interactions energy: -158.460 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.221 local terms energy: -84.984471 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -13.244 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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -412.179021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.179021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.183699 (E_RNA) where: Base-Base interactions energy: -273.716 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.990 local terms energy: -137.477759 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -42.120 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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -390.665895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.665895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.769930 (E_RNA) where: Base-Base interactions energy: -270.029 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.373 local terms energy: -120.367902 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -31.639 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -407.045710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.045710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.045710 (E_RNA) where: Base-Base interactions energy: -278.391 where: short stacking energy: -130.253 Base-Backbone interact. energy: -1.115 local terms energy: -127.539320 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -381.764032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.764032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.823444 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -124.812 Base-Backbone interact. energy: -0.716 local terms energy: -124.511840 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -33.769 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: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -370.674142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.674142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.698345 (E_RNA) where: Base-Base interactions energy: -250.399 where: short stacking energy: -116.473 Base-Backbone interact. energy: 0.219 local terms energy: -120.518684 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -33.525 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: 33 Temperature: 1.150000 Total energy: -356.680076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.680076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.701348 (E_RNA) where: Base-Base interactions energy: -242.852 where: short stacking energy: -113.104 Base-Backbone interact. energy: -0.003 local terms energy: -113.846852 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -275.060355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.060355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.191677 (E_RNA) where: Base-Base interactions energy: -180.127 where: short stacking energy: -93.425 Base-Backbone interact. energy: -1.310 local terms energy: -93.754947 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -269.866142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.866142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.928689 (E_RNA) where: Base-Base interactions energy: -171.148 where: short stacking energy: -82.330 Base-Backbone interact. energy: -1.064 local terms energy: -97.716631 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -17.308 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: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -298.685151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.685151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.804022 (E_RNA) where: Base-Base interactions energy: -202.260 where: short stacking energy: -97.195 Base-Backbone interact. energy: -0.790 local terms energy: -95.753849 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -24.964 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: 33 Temperature: 1.350000 Total energy: -268.883786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.883786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.930166 (E_RNA) where: Base-Base interactions energy: -179.075 where: short stacking energy: -75.250 Base-Backbone interact. energy: 0.187 local terms energy: -90.042461 where: bonds (distance) C4'-P energy: -6.810 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -405.218036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.218036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.224009 (E_RNA) where: Base-Base interactions energy: -273.554 where: short stacking energy: -129.753 Base-Backbone interact. energy: -1.160 local terms energy: -130.510374 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -39.550 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: 34 Temperature: 0.950000 Total energy: -372.340268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.340268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.359741 (E_RNA) where: Base-Base interactions energy: -251.528 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.436 local terms energy: -120.395897 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -388.561587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.561587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620553 (E_RNA) where: Base-Base interactions energy: -269.573 where: short stacking energy: -125.853 Base-Backbone interact. energy: -1.510 local terms energy: -117.537221 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -36.694 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -390.245728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.245728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.425495 (E_RNA) where: Base-Base interactions energy: -269.272 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.009 local terms energy: -121.144950 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -378.890834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.890834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.052302 (E_RNA) where: Base-Base interactions energy: -252.912 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.380 local terms energy: -125.759789 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -366.984810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.984810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.996830 (E_RNA) where: Base-Base interactions energy: -244.273 where: short stacking energy: -120.349 Base-Backbone interact. energy: -1.700 local terms energy: -121.023914 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -33.071 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -301.486226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.486226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.775831 (E_RNA) where: Base-Base interactions energy: -195.658 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.709 local terms energy: -105.408884 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -22.244 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -313.631285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.631285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.013533 (E_RNA) where: Base-Base interactions energy: -203.521 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.461 local terms energy: -110.031483 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -284.964365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.964365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.708463 (E_RNA) where: Base-Base interactions energy: -181.385 where: short stacking energy: -85.911 Base-Backbone interact. energy: 0.167 local terms energy: -104.490722 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -289.732787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.732787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.883628 (E_RNA) where: Base-Base interactions energy: -188.529 where: short stacking energy: -82.966 Base-Backbone interact. energy: -0.004 local terms energy: -101.350307 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -407.379802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.379802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.487229 (E_RNA) where: Base-Base interactions energy: -273.772 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.135 local terms energy: -133.581064 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -39.992 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -397.789142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.789142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.864126 (E_RNA) where: Base-Base interactions energy: -272.176 where: short stacking energy: -133.801 Base-Backbone interact. energy: -0.037 local terms energy: -125.651515 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -37.714 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: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -356.864512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.864512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.930980 (E_RNA) where: Base-Base interactions energy: -236.062 where: short stacking energy: -118.500 Base-Backbone interact. energy: -0.062 local terms energy: -120.806306 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -30.558 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: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -378.581869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.581869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.841363 (E_RNA) where: Base-Base interactions energy: -252.895 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.268 local terms energy: -125.678477 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -366.167041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.167041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.372667 (E_RNA) where: Base-Base interactions energy: -242.954 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.002 local terms energy: -123.416230 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -319.981613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.981613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.985314 (E_RNA) where: Base-Base interactions energy: -204.124 where: short stacking energy: -97.198 Base-Backbone interact. energy: 1.138 local terms energy: -116.999417 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -26.251 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -299.944365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.944365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.990685 (E_RNA) where: Base-Base interactions energy: -199.757 where: short stacking energy: -97.043 Base-Backbone interact. energy: -0.414 local terms energy: -99.819730 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -18.673 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -307.423111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.423111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.501667 (E_RNA) where: Base-Base interactions energy: -204.866 where: short stacking energy: -92.144 Base-Backbone interact. energy: 0.764 local terms energy: -103.399390 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -275.184742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.184742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.315321 (E_RNA) where: Base-Base interactions energy: -176.721 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.505 local terms energy: -98.089771 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -18.298 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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -288.044647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.044647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.283148 (E_RNA) where: Base-Base interactions energy: -179.593 where: short stacking energy: -75.911 Base-Backbone interact. energy: -0.375 local terms energy: -108.315174 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -398.920573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.920573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.971087 (E_RNA) where: Base-Base interactions energy: -269.810 where: short stacking energy: -132.463 Base-Backbone interact. energy: -0.028 local terms energy: -129.133245 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -405.598856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.598856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.658485 (E_RNA) where: Base-Base interactions energy: -269.836 where: short stacking energy: -125.125 Base-Backbone interact. energy: -1.215 local terms energy: -134.607653 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -36.748 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -386.629930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.629930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.802332 (E_RNA) where: Base-Base interactions energy: -265.456 where: short stacking energy: -134.052 Base-Backbone interact. energy: -0.806 local terms energy: -120.540402 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -35.360 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -392.266888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.266888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.440211 (E_RNA) where: Base-Base interactions energy: -268.005 where: short stacking energy: -126.757 Base-Backbone interact. energy: 1.324 local terms energy: -125.759294 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -349.713210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.713210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.846225 (E_RNA) where: Base-Base interactions energy: -232.668 where: short stacking energy: -111.463 Base-Backbone interact. energy: -1.375 local terms energy: -115.803757 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -32.143 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: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -326.772421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.772421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.882495 (E_RNA) where: Base-Base interactions energy: -208.829 where: short stacking energy: -99.077 Base-Backbone interact. energy: -0.961 local terms energy: -117.091905 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -24.797 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -312.472368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.472368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.510753 (E_RNA) where: Base-Base interactions energy: -206.253 where: short stacking energy: -88.955 Base-Backbone interact. energy: -1.090 local terms energy: -105.168632 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -286.228648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.228648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.309029 (E_RNA) where: Base-Base interactions energy: -184.743 where: short stacking energy: -88.890 Base-Backbone interact. energy: -0.283 local terms energy: -101.283127 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -271.830342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.830342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.957541 (E_RNA) where: Base-Base interactions energy: -179.556 where: short stacking energy: -80.493 Base-Backbone interact. energy: 1.588 local terms energy: -93.990052 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -283.135049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.135049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.196320 (E_RNA) where: Base-Base interactions energy: -190.955 where: short stacking energy: -82.927 Base-Backbone interact. energy: -0.342 local terms energy: -91.899139 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -21.496 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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -395.778988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.778988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.823766 (E_RNA) where: Base-Base interactions energy: -269.965 where: short stacking energy: -123.148 Base-Backbone interact. energy: -0.245 local terms energy: -125.614129 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -398.078216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.078216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.132193 (E_RNA) where: Base-Base interactions energy: -267.080 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.213 local terms energy: -130.838995 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -399.410349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.410349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.410349 (E_RNA) where: Base-Base interactions energy: -272.764 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.207 local terms energy: -126.439045 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -375.053272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.053272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.207085 (E_RNA) where: Base-Base interactions energy: -252.482 where: short stacking energy: -117.109 Base-Backbone interact. energy: -1.571 local terms energy: -121.153708 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -35.257 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: 37 Temperature: 1.100000 Total energy: -366.437074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.437074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.560872 (E_RNA) where: Base-Base interactions energy: -238.277 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.624 local terms energy: -127.660328 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -313.519517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.519517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.711695 (E_RNA) where: Base-Base interactions energy: -207.924 where: short stacking energy: -102.787 Base-Backbone interact. energy: -0.383 local terms energy: -105.404564 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -309.985631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.985631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.127122 (E_RNA) where: Base-Base interactions energy: -207.965 where: short stacking energy: -91.798 Base-Backbone interact. energy: -0.239 local terms energy: -101.923253 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -22.819 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: 37 Temperature: 1.250000 Total energy: -283.717021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.717021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.845460 (E_RNA) where: Base-Base interactions energy: -189.387 where: short stacking energy: -94.439 Base-Backbone interact. energy: -0.290 local terms energy: -94.168033 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -281.820306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.820306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.017924 (E_RNA) where: Base-Base interactions energy: -187.640 where: short stacking energy: -85.303 Base-Backbone interact. energy: -0.585 local terms energy: -93.792817 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -288.901837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.901837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.004155 (E_RNA) where: Base-Base interactions energy: -190.251 where: short stacking energy: -92.451 Base-Backbone interact. energy: -0.854 local terms energy: -97.898795 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -22.708 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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -406.179689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.179689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.246780 (E_RNA) where: Base-Base interactions energy: -265.978 where: short stacking energy: -124.844 Base-Backbone interact. energy: -1.027 local terms energy: -139.242102 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -404.045560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.045560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.102588 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -129.484 Base-Backbone interact. energy: -0.167 local terms energy: -133.287010 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -404.353634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.353634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.353634 (E_RNA) where: Base-Base interactions energy: -274.138 where: short stacking energy: -138.452 Base-Backbone interact. energy: 0.398 local terms energy: -130.613681 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -38.492 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -363.997790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.997790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.019690 (E_RNA) where: Base-Base interactions energy: -241.011 where: short stacking energy: -110.391 Base-Backbone interact. energy: -0.889 local terms energy: -122.119916 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -30.247 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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -325.357176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.357176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.422292 (E_RNA) where: Base-Base interactions energy: -216.406 where: short stacking energy: -105.610 Base-Backbone interact. energy: -0.071 local terms energy: -108.945689 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -26.945 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: 38 Temperature: 1.150000 Total energy: -352.218688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.218688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.218688 (E_RNA) where: Base-Base interactions energy: -236.765 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.756 local terms energy: -114.697290 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.200000 Total energy: -287.946681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.946681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.146710 (E_RNA) where: Base-Base interactions energy: -184.410 where: short stacking energy: -85.758 Base-Backbone interact. energy: -0.590 local terms energy: -103.146516 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -22.895 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: 38 Temperature: 1.250000 Total energy: -309.508096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.508096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.582085 (E_RNA) where: Base-Base interactions energy: -203.768 where: short stacking energy: -98.305 Base-Backbone interact. energy: 2.776 local terms energy: -108.589610 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -19.576 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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -283.515349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.515349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.597004 (E_RNA) where: Base-Base interactions energy: -188.274 where: short stacking energy: -86.455 Base-Backbone interact. energy: 1.064 local terms energy: -96.386858 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -16.716 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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -260.289028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.289028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.716581 (E_RNA) where: Base-Base interactions energy: -164.120 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.530 local terms energy: -96.066689 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -15.412 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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -401.715692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.715692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.731693 (E_RNA) where: Base-Base interactions energy: -271.942 where: short stacking energy: -133.974 Base-Backbone interact. energy: 0.072 local terms energy: -129.861121 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -39.802 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: 39 Temperature: 0.950000 Total energy: -399.403079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.403079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.444987 (E_RNA) where: Base-Base interactions energy: -267.274 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.012 local terms energy: -132.158661 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -35.896 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: 39 Temperature: 1.000000 Total energy: -395.448987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.448987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.663767 (E_RNA) where: Base-Base interactions energy: -268.179 where: short stacking energy: -122.454 Base-Backbone interact. energy: -0.405 local terms energy: -127.080171 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -361.125805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.125805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.379639 (E_RNA) where: Base-Base interactions energy: -247.613 where: short stacking energy: -117.021 Base-Backbone interact. energy: -0.033 local terms energy: -113.733522 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -352.805363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.805363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.851589 (E_RNA) where: Base-Base interactions energy: -238.082 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.347 local terms energy: -114.422811 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -34.610 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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -359.955946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.955946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.036415 (E_RNA) where: Base-Base interactions energy: -235.729 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.888 local terms energy: -123.419276 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -309.359602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.359602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.517721 (E_RNA) where: Base-Base interactions energy: -207.771 where: short stacking energy: -95.143 Base-Backbone interact. energy: -1.209 local terms energy: -100.537788 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -24.029 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: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -283.036301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.036301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.054782 (E_RNA) where: Base-Base interactions energy: -190.475 where: short stacking energy: -84.650 Base-Backbone interact. energy: 2.171 local terms energy: -94.751033 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -18.975 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: 39 Temperature: 1.300000 Total energy: -282.236670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.236670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.596229 (E_RNA) where: Base-Base interactions energy: -186.393 where: short stacking energy: -91.076 Base-Backbone interact. energy: -0.729 local terms energy: -95.474652 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -284.921425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.921425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005431 (E_RNA) where: Base-Base interactions energy: -196.462 where: short stacking energy: -89.814 Base-Backbone interact. energy: -0.434 local terms energy: -88.109428 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -412.074122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.074122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.074122 (E_RNA) where: Base-Base interactions energy: -280.525 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.301 local terms energy: -131.248103 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 0.950000 Total energy: -399.014703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.014703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.043895 (E_RNA) where: Base-Base interactions energy: -274.107 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.043 local terms energy: -124.894364 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -38.812 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: 40 Temperature: 1.000000 Total energy: -387.407196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.407196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.455628 (E_RNA) where: Base-Base interactions energy: -259.021 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.446 local terms energy: -127.988045 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -381.242633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.242633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.431702 (E_RNA) where: Base-Base interactions energy: -258.905 where: short stacking energy: -115.220 Base-Backbone interact. energy: -1.191 local terms energy: -121.335701 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -356.784951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.784951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.828870 (E_RNA) where: Base-Base interactions energy: -244.671 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.119 local terms energy: -112.038949 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -342.443052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.443052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.519844 (E_RNA) where: Base-Base interactions energy: -226.015 where: short stacking energy: -99.744 Base-Backbone interact. energy: -0.529 local terms energy: -115.975344 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -27.585 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: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -298.644489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.644489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.741380 (E_RNA) where: Base-Base interactions energy: -203.605 where: short stacking energy: -105.085 Base-Backbone interact. energy: 5.907 local terms energy: -101.043551 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -26.938 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: 40 Temperature: 1.250000 Total energy: -304.167374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.167374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.188657 (E_RNA) where: Base-Base interactions energy: -181.409 where: short stacking energy: -81.893 Base-Backbone interact. energy: -0.149 local terms energy: -122.630210 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -27.170 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: 40 Temperature: 1.300000 Total energy: -296.771686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.771686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.833289 (E_RNA) where: Base-Base interactions energy: -203.655 where: short stacking energy: -92.424 Base-Backbone interact. energy: -1.454 local terms energy: -91.724105 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -24.967 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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -292.286067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.286067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.311767 (E_RNA) where: Base-Base interactions energy: -197.426 where: short stacking energy: -97.291 Base-Backbone interact. energy: -0.026 local terms energy: -94.860164 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -22.354 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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -411.353444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.353444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.371496 (E_RNA) where: Base-Base interactions energy: -274.471 where: short stacking energy: -138.381 Base-Backbone interact. energy: -0.002 local terms energy: -136.898384 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -35.713 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -404.379797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.379797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.496128 (E_RNA) where: Base-Base interactions energy: -269.585 where: short stacking energy: -132.729 Base-Backbone interact. energy: -0.011 local terms energy: -134.900912 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -38.711 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: 41 Temperature: 1.000000 Total energy: -378.137525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.137525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.151733 (E_RNA) where: Base-Base interactions energy: -257.936 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.025 local terms energy: -120.191018 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -29.588 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: 41 Temperature: 1.050000 Total energy: -379.434827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.434827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.461069 (E_RNA) where: Base-Base interactions energy: -256.563 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.252 local terms energy: -122.645774 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -33.976 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: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -367.146639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.146639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.150637 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -116.160 Base-Backbone interact. energy: 0.380 local terms energy: -116.555055 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -343.172063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.172063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.246049 (E_RNA) where: Base-Base interactions energy: -235.428 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.599 local terms energy: -107.219500 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -25.326 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -313.539850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.539850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.713882 (E_RNA) where: Base-Base interactions energy: -200.182 where: short stacking energy: -101.682 Base-Backbone interact. energy: -0.121 local terms energy: -113.410523 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -28.008 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: 41 Temperature: 1.250000 Total energy: -301.010469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.010469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.483112 (E_RNA) where: Base-Base interactions energy: -204.622 where: short stacking energy: -92.568 Base-Backbone interact. energy: -0.350 local terms energy: -96.510814 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -275.895820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.895820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.518475 (E_RNA) where: Base-Base interactions energy: -181.550 where: short stacking energy: -84.754 Base-Backbone interact. energy: 2.724 local terms energy: -97.692633 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -260.565940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.565940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.819898 (E_RNA) where: Base-Base interactions energy: -181.594 where: short stacking energy: -81.012 Base-Backbone interact. energy: -0.338 local terms energy: -78.887684 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -409.694028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.694028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.979097 (E_RNA) where: Base-Base interactions energy: -276.506 where: short stacking energy: -138.009 Base-Backbone interact. energy: 0.690 local terms energy: -134.163748 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -395.801686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.801686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.927023 (E_RNA) where: Base-Base interactions energy: -269.531 where: short stacking energy: -135.436 Base-Backbone interact. energy: -0.156 local terms energy: -126.240218 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -34.157 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: 42 Temperature: 1.000000 Total energy: -386.829091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.829091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.034456 (E_RNA) where: Base-Base interactions energy: -261.292 where: short stacking energy: -124.095 Base-Backbone interact. energy: -0.448 local terms energy: -125.294262 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -38.263 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -387.177325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.177325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.184242 (E_RNA) where: Base-Base interactions energy: -261.620 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.139 local terms energy: -125.424306 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -40.241 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: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -370.397440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.397440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.563075 (E_RNA) where: Base-Base interactions energy: -255.034 where: short stacking energy: -121.951 Base-Backbone interact. energy: -0.014 local terms energy: -115.515546 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -35.921 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: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -322.280105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.280105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.754355 (E_RNA) where: Base-Base interactions energy: -218.254 where: short stacking energy: -109.582 Base-Backbone interact. energy: -0.204 local terms energy: -104.296333 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -334.606046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.606046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.784753 (E_RNA) where: Base-Base interactions energy: -225.060 where: short stacking energy: -108.463 Base-Backbone interact. energy: -0.033 local terms energy: -109.691546 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -317.628449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.628449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.757307 (E_RNA) where: Base-Base interactions energy: -205.009 where: short stacking energy: -98.210 Base-Backbone interact. energy: -0.047 local terms energy: -112.701737 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -24.722 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -274.546457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.546457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.794469 (E_RNA) where: Base-Base interactions energy: -188.345 where: short stacking energy: -87.033 Base-Backbone interact. energy: -0.428 local terms energy: -86.021067 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -257.298339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.298339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.036152 (E_RNA) where: Base-Base interactions energy: -163.302 where: short stacking energy: -71.805 Base-Backbone interact. energy: 1.947 local terms energy: -96.680788 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -409.996173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.996173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.083688 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.413 local terms energy: -135.991764 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -404.745255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.745255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.751938 (E_RNA) where: Base-Base interactions energy: -271.096 where: short stacking energy: -137.970 Base-Backbone interact. energy: -0.426 local terms energy: -133.229779 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -39.640 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: 43 Temperature: 1.000000 Total energy: -396.025088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.025088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.133446 (E_RNA) where: Base-Base interactions energy: -270.738 where: short stacking energy: -129.912 Base-Backbone interact. energy: -0.215 local terms energy: -125.180595 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -37.245 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: 43 Temperature: 1.050000 Total energy: -396.897996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.897996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.911562 (E_RNA) where: Base-Base interactions energy: -261.961 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.427 local terms energy: -134.523474 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -39.647 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: 43 Temperature: 1.100000 Total energy: -368.396671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.396671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.431675 (E_RNA) where: Base-Base interactions energy: -245.407 where: short stacking energy: -113.028 Base-Backbone interact. energy: -0.395 local terms energy: -122.629558 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -38.734 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -332.450743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.450743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.457714 (E_RNA) where: Base-Base interactions energy: -220.829 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.577 local terms energy: -111.052314 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -27.676 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: 43 Temperature: 1.200000 Total energy: -320.133359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.133359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.551681 (E_RNA) where: Base-Base interactions energy: -209.918 where: short stacking energy: -105.502 Base-Backbone interact. energy: -0.131 local terms energy: -110.503305 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -305.419030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.419030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.234186 (E_RNA) where: Base-Base interactions energy: -204.154 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.387 local terms energy: -101.693101 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -244.765005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.765005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.859541 (E_RNA) where: Base-Base interactions energy: -156.725 where: short stacking energy: -77.495 Base-Backbone interact. energy: 2.209 local terms energy: -90.343772 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -271.498767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.498767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.534140 (E_RNA) where: Base-Base interactions energy: -181.508 where: short stacking energy: -82.262 Base-Backbone interact. energy: -0.170 local terms energy: -89.856482 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -23.747 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -409.004479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.004479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.031692 (E_RNA) where: Base-Base interactions energy: -276.251 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.087 local terms energy: -132.692886 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -397.965524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.965524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.115141 (E_RNA) where: Base-Base interactions energy: -273.954 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.006 local terms energy: -124.154931 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -393.881930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.881930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.982868 (E_RNA) where: Base-Base interactions energy: -252.581 where: short stacking energy: -123.589 Base-Backbone interact. energy: -1.368 local terms energy: -140.034268 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -42.234 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -401.466979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.466979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.719959 (E_RNA) where: Base-Base interactions energy: -268.056 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.797 local terms energy: -132.866842 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -380.802944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.802944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.922986 (E_RNA) where: Base-Base interactions energy: -267.159 where: short stacking energy: -127.532 Base-Backbone interact. energy: -0.002 local terms energy: -113.762580 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -38.586 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: 44 Temperature: 1.150000 Total energy: -364.999579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.999579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.506014 (E_RNA) where: Base-Base interactions energy: -250.870 where: short stacking energy: -112.597 Base-Backbone interact. energy: -1.629 local terms energy: -113.006650 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -324.434577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.434577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.530334 (E_RNA) where: Base-Base interactions energy: -215.838 where: short stacking energy: -98.701 Base-Backbone interact. energy: -0.309 local terms energy: -108.383631 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -31.453 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: 44 Temperature: 1.250000 Total energy: -331.717150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.717150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.918918 (E_RNA) where: Base-Base interactions energy: -229.096 where: short stacking energy: -105.651 Base-Backbone interact. energy: -0.646 local terms energy: -102.176816 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -275.159910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.159910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.284895 (E_RNA) where: Base-Base interactions energy: -179.688 where: short stacking energy: -77.472 Base-Backbone interact. energy: 0.336 local terms energy: -95.933270 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -16.107 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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -248.140510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.140510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.229673 (E_RNA) where: Base-Base interactions energy: -153.507 where: short stacking energy: -78.269 Base-Backbone interact. energy: -0.244 local terms energy: -94.478177 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -16.456 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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -409.321633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.321633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.321633 (E_RNA) where: Base-Base interactions energy: -276.582 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.852 local terms energy: -131.886847 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: -0.000 (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: 45 Temperature: 0.950000 Total energy: -399.207708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.207708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.268491 (E_RNA) where: Base-Base interactions energy: -275.556 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.393 local terms energy: -123.319372 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -37.827 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: 45 Temperature: 1.000000 Total energy: -396.115393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.115393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.257516 (E_RNA) where: Base-Base interactions energy: -266.265 where: short stacking energy: -128.734 Base-Backbone interact. energy: -0.805 local terms energy: -129.187871 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -33.388 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -386.624835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.624835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.624835 (E_RNA) where: Base-Base interactions energy: -259.401 where: short stacking energy: -119.136 Base-Backbone interact. energy: -2.304 local terms energy: -124.920480 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: -0.000 (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: 45 Temperature: 1.100000 Total energy: -337.320373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.320373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.590913 (E_RNA) where: Base-Base interactions energy: -228.289 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.649 local terms energy: -108.652580 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -31.588 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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -350.764135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.764135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.898853 (E_RNA) where: Base-Base interactions energy: -231.851 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.012 local terms energy: -119.036230 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -292.090246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.090246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.206928 (E_RNA) where: Base-Base interactions energy: -190.244 where: short stacking energy: -84.525 Base-Backbone interact. energy: -0.539 local terms energy: -101.424464 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -291.750844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.750844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.959517 (E_RNA) where: Base-Base interactions energy: -182.679 where: short stacking energy: -85.926 Base-Backbone interact. energy: 0.615 local terms energy: -109.894656 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -303.155389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.155389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.314649 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.722 local terms energy: -101.000586 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -242.463336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.463336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.811926 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -78.347 Base-Backbone interact. energy: -0.107 local terms energy: -80.646093 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -407.407339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.407339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.641159 (E_RNA) where: Base-Base interactions energy: -267.713 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.875 local terms energy: -139.052739 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -405.553189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.553189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.677330 (E_RNA) where: Base-Base interactions energy: -268.845 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.011 local terms energy: -136.821310 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -390.212610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.212610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.417079 (E_RNA) where: Base-Base interactions energy: -262.332 where: short stacking energy: -130.161 Base-Backbone interact. energy: -0.131 local terms energy: -127.954199 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -372.896620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.896620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921130 (E_RNA) where: Base-Base interactions energy: -261.303 where: short stacking energy: -121.754 Base-Backbone interact. energy: 0.109 local terms energy: -111.726924 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -33.175 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: 46 Temperature: 1.100000 Total energy: -354.971389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.971389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.989730 (E_RNA) where: Base-Base interactions energy: -242.881 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.459 local terms energy: -111.650270 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -358.086413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.086413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.140887 (E_RNA) where: Base-Base interactions energy: -245.280 where: short stacking energy: -113.951 Base-Backbone interact. energy: -1.019 local terms energy: -111.842160 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -31.146 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -286.180218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.180218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.265801 (E_RNA) where: Base-Base interactions energy: -178.256 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.152 local terms energy: -107.857370 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -22.378 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: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -297.358586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.358586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.381243 (E_RNA) where: Base-Base interactions energy: -196.719 where: short stacking energy: -88.890 Base-Backbone interact. energy: -0.373 local terms energy: -100.289221 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -299.659377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.659377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.773316 (E_RNA) where: Base-Base interactions energy: -195.766 where: short stacking energy: -90.851 Base-Backbone interact. energy: -0.472 local terms energy: -103.535750 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -247.345884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.345884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.421169 (E_RNA) where: Base-Base interactions energy: -167.245 where: short stacking energy: -75.343 Base-Backbone interact. energy: -1.670 local terms energy: -78.506173 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -408.289934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.289934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.622744 (E_RNA) where: Base-Base interactions energy: -270.666 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.017 local terms energy: -137.939377 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -399.966626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.966626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.049990 (E_RNA) where: Base-Base interactions energy: -263.654 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.628 local terms energy: -135.768035 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -37.884 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: 47 Temperature: 1.000000 Total energy: -368.957668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.957668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.022950 (E_RNA) where: Base-Base interactions energy: -245.899 where: short stacking energy: -121.851 Base-Backbone interact. energy: -0.574 local terms energy: -122.550454 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -36.276 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: 47 Temperature: 1.050000 Total energy: -371.399628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.399628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.415335 (E_RNA) where: Base-Base interactions energy: -250.557 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.317 local terms energy: -120.541350 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -35.941 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -352.538464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.538464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.602074 (E_RNA) where: Base-Base interactions energy: -236.427 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.223 local terms energy: -115.952783 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -330.868293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.868293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.016722 (E_RNA) where: Base-Base interactions energy: -224.428 where: short stacking energy: -97.293 Base-Backbone interact. energy: -0.332 local terms energy: -106.256103 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -28.212 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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -312.198586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.198586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.225041 (E_RNA) where: Base-Base interactions energy: -204.363 where: short stacking energy: -97.878 Base-Backbone interact. energy: -0.615 local terms energy: -107.246578 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -25.809 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -290.837975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.837975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.909271 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.290 local terms energy: -91.111492 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -22.745 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: 47 Temperature: 1.300000 Total energy: -284.011540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.011540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.096403 (E_RNA) where: Base-Base interactions energy: -184.908 where: short stacking energy: -104.245 Base-Backbone interact. energy: -0.640 local terms energy: -98.548954 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -23.084 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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -270.117997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.117997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.157673 (E_RNA) where: Base-Base interactions energy: -176.620 where: short stacking energy: -81.337 Base-Backbone interact. energy: -1.312 local terms energy: -92.225675 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -413.182823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.182823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.208910 (E_RNA) where: Base-Base interactions energy: -278.384 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.241 local terms energy: -134.584287 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -397.980603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.980603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.289588 (E_RNA) where: Base-Base interactions energy: -265.193 where: short stacking energy: -125.795 Base-Backbone interact. energy: -0.268 local terms energy: -132.829383 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -396.584618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.584618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.772467 (E_RNA) where: Base-Base interactions energy: -262.219 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.475 local terms energy: -134.078509 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -346.796442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.796442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.913264 (E_RNA) where: Base-Base interactions energy: -237.087 where: short stacking energy: -107.270 Base-Backbone interact. energy: -0.633 local terms energy: -109.193411 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -30.303 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: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -363.829704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.829704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.888884 (E_RNA) where: Base-Base interactions energy: -241.311 where: short stacking energy: -119.881 Base-Backbone interact. energy: -1.947 local terms energy: -120.630411 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -29.377 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -339.123326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.123326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.146415 (E_RNA) where: Base-Base interactions energy: -221.037 where: short stacking energy: -100.783 Base-Backbone interact. energy: -0.151 local terms energy: -117.958735 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -308.831368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.831368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.933612 (E_RNA) where: Base-Base interactions energy: -208.173 where: short stacking energy: -99.980 Base-Backbone interact. energy: 0.435 local terms energy: -101.196489 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -25.064 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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -287.991675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.991675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.054380 (E_RNA) where: Base-Base interactions energy: -193.530 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.294 local terms energy: -94.230603 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -303.219034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.219034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.277653 (E_RNA) where: Base-Base interactions energy: -197.664 where: short stacking energy: -87.582 Base-Backbone interact. energy: -0.157 local terms energy: -105.455809 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -295.888053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.888053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.138878 (E_RNA) where: Base-Base interactions energy: -192.022 where: short stacking energy: -100.843 Base-Backbone interact. energy: -1.524 local terms energy: -102.592894 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -409.274481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.274481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.378137 (E_RNA) where: Base-Base interactions energy: -273.636 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.671 local terms energy: -135.071462 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -37.962 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: 49 Temperature: 0.950000 Total energy: -398.586561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.586561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.931152 (E_RNA) where: Base-Base interactions energy: -267.597 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.652 local terms energy: -130.682495 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -392.744348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.744348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.798343 (E_RNA) where: Base-Base interactions energy: -263.150 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.894 local terms energy: -128.754292 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -351.827153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.827153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.009053 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -115.400 Base-Backbone interact. energy: -0.022 local terms energy: -115.244177 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -353.925684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.925684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.080053 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -112.168 Base-Backbone interact. energy: -0.053 local terms energy: -107.028732 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -333.359760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.359760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.381014 (E_RNA) where: Base-Base interactions energy: -218.578 where: short stacking energy: -104.032 Base-Backbone interact. energy: -0.257 local terms energy: -114.546573 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -33.784 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: 49 Temperature: 1.200000 Total energy: -329.799652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.799652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.089768 (E_RNA) where: Base-Base interactions energy: -216.355 where: short stacking energy: -98.247 Base-Backbone interact. energy: -1.394 local terms energy: -112.340711 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -33.200 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: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -301.921316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.921316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.921316 (E_RNA) where: Base-Base interactions energy: -212.806 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.359 local terms energy: -88.755981 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -282.239576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.239576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.609586 (E_RNA) where: Base-Base interactions energy: -179.840 where: short stacking energy: -88.445 Base-Backbone interact. energy: -0.918 local terms energy: -101.851701 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -271.980648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.980648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.198764 (E_RNA) where: Base-Base interactions energy: -173.376 where: short stacking energy: -89.651 Base-Backbone interact. energy: -0.265 local terms energy: -98.558082 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -406.988146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.988146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.037123 (E_RNA) where: Base-Base interactions energy: -275.626 where: short stacking energy: -135.991 Base-Backbone interact. energy: 0.948 local terms energy: -132.358251 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -37.468 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: 50 Temperature: 0.950000 Total energy: -397.283144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.283144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.410453 (E_RNA) where: Base-Base interactions energy: -267.590 where: short stacking energy: -128.724 Base-Backbone interact. energy: -0.443 local terms energy: -129.377160 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -35.012 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: 50 Temperature: 1.000000 Total energy: -393.404364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.404364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.464174 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -131.065 Base-Backbone interact. energy: -0.003 local terms energy: -127.322837 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -37.309 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -356.193394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.193394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.372670 (E_RNA) where: Base-Base interactions energy: -240.903 where: short stacking energy: -115.468 Base-Backbone interact. energy: -0.868 local terms energy: -114.602232 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -350.980639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.980639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.289370 (E_RNA) where: Base-Base interactions energy: -246.939 where: short stacking energy: -115.188 Base-Backbone interact. energy: -0.213 local terms energy: -104.138169 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -344.499910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.499910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.563976 (E_RNA) where: Base-Base interactions energy: -236.922 where: short stacking energy: -107.709 Base-Backbone interact. energy: -0.330 local terms energy: -107.311801 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -324.413917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.413917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.701249 (E_RNA) where: Base-Base interactions energy: -210.541 where: short stacking energy: -105.234 Base-Backbone interact. energy: -1.017 local terms energy: -113.143546 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -31.372 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -340.987346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.987346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.149517 (E_RNA) where: Base-Base interactions energy: -229.144 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.658 local terms energy: -111.347328 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -29.640 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -269.595763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.595763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.731689 (E_RNA) where: Base-Base interactions energy: -184.284 where: short stacking energy: -89.736 Base-Backbone interact. energy: -1.204 local terms energy: -84.244364 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -15.961 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: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -248.082345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.082345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.408070 (E_RNA) where: Base-Base interactions energy: -166.569 where: short stacking energy: -85.231 Base-Backbone interact. energy: -1.417 local terms energy: -80.422012 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -15.887 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: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -406.245954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.245954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.332430 (E_RNA) where: Base-Base interactions energy: -277.135 where: short stacking energy: -137.517 Base-Backbone interact. energy: -1.804 local terms energy: -127.394050 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -38.018 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -394.962691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.962691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.102200 (E_RNA) where: Base-Base interactions energy: -267.004 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.059 local terms energy: -128.039314 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -390.784229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.784229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.876679 (E_RNA) where: Base-Base interactions energy: -264.443 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.589 local terms energy: -125.844720 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -344.349108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.349108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.349108 (E_RNA) where: Base-Base interactions energy: -225.263 where: short stacking energy: -114.651 Base-Backbone interact. energy: -0.133 local terms energy: -118.953309 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -35.270 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: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -372.493810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.493810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.512287 (E_RNA) where: Base-Base interactions energy: -247.095 where: short stacking energy: -125.923 Base-Backbone interact. energy: -0.627 local terms energy: -124.790841 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -375.614122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.614122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.826157 (E_RNA) where: Base-Base interactions energy: -257.026 where: short stacking energy: -127.244 Base-Backbone interact. energy: -0.450 local terms energy: -118.349615 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -347.096976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.096976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.401023 (E_RNA) where: Base-Base interactions energy: -238.118 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.912 local terms energy: -108.371312 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -309.122809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.122809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.280463 (E_RNA) where: Base-Base interactions energy: -207.647 where: short stacking energy: -101.012 Base-Backbone interact. energy: 0.578 local terms energy: -102.211629 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -27.587 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -260.463215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.463215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.676135 (E_RNA) where: Base-Base interactions energy: -164.942 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.515 local terms energy: -95.219564 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -20.727 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: 51 Temperature: 1.350000 Total energy: -242.616039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.616039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.743072 (E_RNA) where: Base-Base interactions energy: -165.633 where: short stacking energy: -67.145 Base-Backbone interact. energy: 0.998 local terms energy: -78.107563 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -5.204 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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -408.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.636876 (E_RNA) where: Base-Base interactions energy: -269.658 where: short stacking energy: -126.053 Base-Backbone interact. energy: -1.159 local terms energy: -137.819914 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -402.415701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.415701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.444338 (E_RNA) where: Base-Base interactions energy: -264.483 where: short stacking energy: -126.302 Base-Backbone interact. energy: -1.018 local terms energy: -136.943064 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -40.886 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: 52 Temperature: 1.000000 Total energy: -395.332189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.332189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.373853 (E_RNA) where: Base-Base interactions energy: -260.198 where: short stacking energy: -126.404 Base-Backbone interact. energy: -0.295 local terms energy: -134.879940 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -39.957 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: 52 Temperature: 1.050000 Total energy: -324.789007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.789007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.918202 (E_RNA) where: Base-Base interactions energy: -212.417 where: short stacking energy: -101.841 Base-Backbone interact. energy: -0.011 local terms energy: -112.490161 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -346.223041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.223041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.289918 (E_RNA) where: Base-Base interactions energy: -229.585 where: short stacking energy: -111.386 Base-Backbone interact. energy: -0.171 local terms energy: -116.534045 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -33.206 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: 52 Temperature: 1.150000 Total energy: -360.192810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.192810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.366073 (E_RNA) where: Base-Base interactions energy: -252.700 where: short stacking energy: -105.358 Base-Backbone interact. energy: 0.049 local terms energy: -107.715047 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -34.954 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -317.374584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.374584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.449320 (E_RNA) where: Base-Base interactions energy: -211.258 where: short stacking energy: -97.933 Base-Backbone interact. energy: -0.506 local terms energy: -105.685101 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -24.508 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: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -308.211672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.211672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.504575 (E_RNA) where: Base-Base interactions energy: -205.996 where: short stacking energy: -89.504 Base-Backbone interact. energy: -0.441 local terms energy: -102.068139 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -22.379 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -260.923053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.923053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.026907 (E_RNA) where: Base-Base interactions energy: -174.482 where: short stacking energy: -79.519 Base-Backbone interact. energy: -0.320 local terms energy: -86.224880 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -17.027 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -275.548358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.548358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.654073 (E_RNA) where: Base-Base interactions energy: -181.219 where: short stacking energy: -87.988 Base-Backbone interact. energy: -1.626 local terms energy: -92.809207 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -396.479237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.479237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.544990 (E_RNA) where: Base-Base interactions energy: -270.251 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.217 local terms energy: -126.077114 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -392.063783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.063783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.063783 (E_RNA) where: Base-Base interactions energy: -255.960 where: short stacking energy: -125.654 Base-Backbone interact. energy: -0.247 local terms energy: -135.856412 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -39.106 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -394.759631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.759631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.002287 (E_RNA) where: Base-Base interactions energy: -269.045 where: short stacking energy: -129.626 Base-Backbone interact. energy: -0.294 local terms energy: -125.662900 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -360.371294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.371294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.425159 (E_RNA) where: Base-Base interactions energy: -243.941 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.451 local terms energy: -116.033572 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -30.494 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: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -320.693752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.693752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.833026 (E_RNA) where: Base-Base interactions energy: -209.022 where: short stacking energy: -100.384 Base-Backbone interact. energy: -0.359 local terms energy: -111.452274 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -328.484859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.484859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.538435 (E_RNA) where: Base-Base interactions energy: -219.169 where: short stacking energy: -101.135 Base-Backbone interact. energy: -0.509 local terms energy: -108.860071 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -25.585 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: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -310.217789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.217789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.310932 (E_RNA) where: Base-Base interactions energy: -210.606 where: short stacking energy: -102.546 Base-Backbone interact. energy: -0.073 local terms energy: -99.632099 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -277.686635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.686635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.093988 (E_RNA) where: Base-Base interactions energy: -189.031 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.518 local terms energy: -88.544896 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -22.368 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: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -273.363238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.363238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.898848 (E_RNA) where: Base-Base interactions energy: -189.129 where: short stacking energy: -95.304 Base-Backbone interact. energy: -0.114 local terms energy: -84.656201 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -271.150397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.150397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.233504 (E_RNA) where: Base-Base interactions energy: -165.634 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.155 local terms energy: -105.444577 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -404.633695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.633695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.633695 (E_RNA) where: Base-Base interactions energy: -273.982 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.660 local terms energy: -129.992288 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 0.950000 Total energy: -397.473037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.473037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.646088 (E_RNA) where: Base-Base interactions energy: -262.703 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.832 local terms energy: -134.111241 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -392.679683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.679683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.686211 (E_RNA) where: Base-Base interactions energy: -264.538 where: short stacking energy: -130.769 Base-Backbone interact. energy: 0.020 local terms energy: -128.167747 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -37.430 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -386.661213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.661213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.723425 (E_RNA) where: Base-Base interactions energy: -260.894 where: short stacking energy: -129.655 Base-Backbone interact. energy: -0.342 local terms energy: -125.487047 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -358.169693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.169693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.226017 (E_RNA) where: Base-Base interactions energy: -234.087 where: short stacking energy: -119.399 Base-Backbone interact. energy: -0.465 local terms energy: -123.674565 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -36.908 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -315.329754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.329754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.595166 (E_RNA) where: Base-Base interactions energy: -208.183 where: short stacking energy: -109.744 Base-Backbone interact. energy: -1.191 local terms energy: -106.221139 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -311.816660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.816660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.968502 (E_RNA) where: Base-Base interactions energy: -219.677 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.353 local terms energy: -91.938306 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -290.286609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.286609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.381119 (E_RNA) where: Base-Base interactions energy: -190.916 where: short stacking energy: -93.611 Base-Backbone interact. energy: 0.837 local terms energy: -100.302087 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -287.721946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.721946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.791023 (E_RNA) where: Base-Base interactions energy: -183.918 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.385 local terms energy: -103.488416 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -254.574142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.574142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.626316 (E_RNA) where: Base-Base interactions energy: -167.297 where: short stacking energy: -78.085 Base-Backbone interact. energy: 0.523 local terms energy: -87.851902 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -398.753612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.753612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.918226 (E_RNA) where: Base-Base interactions energy: -271.531 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.075 local terms energy: -127.312864 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -34.865 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: 55 Temperature: 0.950000 Total energy: -396.404737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.404737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.534648 (E_RNA) where: Base-Base interactions energy: -264.267 where: short stacking energy: -130.836 Base-Backbone interact. energy: -1.253 local terms energy: -131.014673 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -38.569 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -394.920303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.920303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.156807 (E_RNA) where: Base-Base interactions energy: -262.101 where: short stacking energy: -129.339 Base-Backbone interact. energy: -0.658 local terms energy: -132.397663 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -385.254031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.254031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.336417 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -128.253 Base-Backbone interact. energy: -0.432 local terms energy: -125.157057 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -354.641888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.641888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.810440 (E_RNA) where: Base-Base interactions energy: -237.062 where: short stacking energy: -116.527 Base-Backbone interact. energy: -1.357 local terms energy: -116.392070 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -333.985503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.985503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.092230 (E_RNA) where: Base-Base interactions energy: -218.574 where: short stacking energy: -103.994 Base-Backbone interact. energy: -0.915 local terms energy: -114.603021 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -24.996 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: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -279.696996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.696996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.842553 (E_RNA) where: Base-Base interactions energy: -188.139 where: short stacking energy: -78.634 Base-Backbone interact. energy: 3.095 local terms energy: -94.798314 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -279.607204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.607204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.757221 (E_RNA) where: Base-Base interactions energy: -191.644 where: short stacking energy: -88.349 Base-Backbone interact. energy: 0.721 local terms energy: -88.833954 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -260.320554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.320554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.325884 (E_RNA) where: Base-Base interactions energy: -170.950 where: short stacking energy: -74.812 Base-Backbone interact. energy: -0.311 local terms energy: -89.064951 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -17.102 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -309.543146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.543146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.567532 (E_RNA) where: Base-Base interactions energy: -209.003 where: short stacking energy: -93.938 Base-Backbone interact. energy: 0.739 local terms energy: -101.304363 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -24.522 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -402.463852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.463852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.505111 (E_RNA) where: Base-Base interactions energy: -270.572 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.545 local terms energy: -131.388495 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -400.819658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.819658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.923865 (E_RNA) where: Base-Base interactions energy: -270.869 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.281 local terms energy: -129.774188 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -40.518 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: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -360.553820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.553820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.648795 (E_RNA) where: Base-Base interactions energy: -239.186 where: short stacking energy: -122.863 Base-Backbone interact. energy: -1.055 local terms energy: -120.407409 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -384.985154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.985154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.095867 (E_RNA) where: Base-Base interactions energy: -262.596 where: short stacking energy: -118.320 Base-Backbone interact. energy: -0.292 local terms energy: -122.208054 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -34.510 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -371.019697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.019697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.271613 (E_RNA) where: Base-Base interactions energy: -250.299 where: short stacking energy: -115.508 Base-Backbone interact. energy: -1.401 local terms energy: -119.571065 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -34.554 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -352.972992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.972992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.992496 (E_RNA) where: Base-Base interactions energy: -233.748 where: short stacking energy: -106.235 Base-Backbone interact. energy: -0.726 local terms energy: -118.518335 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -32.271 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: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -307.001035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.001035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.190010 (E_RNA) where: Base-Base interactions energy: -198.557 where: short stacking energy: -103.172 Base-Backbone interact. energy: 1.451 local terms energy: -110.084098 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -31.058 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: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -285.784687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.784687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.926306 (E_RNA) where: Base-Base interactions energy: -188.091 where: short stacking energy: -83.816 Base-Backbone interact. energy: -0.370 local terms energy: -97.465676 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -298.827681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.827681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.849647 (E_RNA) where: Base-Base interactions energy: -207.952 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.790 local terms energy: -90.107625 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -255.874078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.874078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.960538 (E_RNA) where: Base-Base interactions energy: -159.451 where: short stacking energy: -76.796 Base-Backbone interact. energy: -0.695 local terms energy: -95.814460 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -398.198786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.198786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.201066 (E_RNA) where: Base-Base interactions energy: -267.476 where: short stacking energy: -124.056 Base-Backbone interact. energy: -1.618 local terms energy: -129.106831 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -35.695 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -383.103475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.103475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.104413 (E_RNA) where: Base-Base interactions energy: -258.866 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.267 local terms energy: -123.971556 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -391.959291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.959291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.115749 (E_RNA) where: Base-Base interactions energy: -264.075 where: short stacking energy: -122.765 Base-Backbone interact. energy: -1.168 local terms energy: -126.872775 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -368.175609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.175609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.289288 (E_RNA) where: Base-Base interactions energy: -246.100 where: short stacking energy: -116.121 Base-Backbone interact. energy: -0.743 local terms energy: -121.446308 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -373.462123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.462123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.500426 (E_RNA) where: Base-Base interactions energy: -257.743 where: short stacking energy: -124.735 Base-Backbone interact. energy: -0.331 local terms energy: -115.426887 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -37.374 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: 57 Temperature: 1.150000 Total energy: -328.567083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.567083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.567083 (E_RNA) where: Base-Base interactions energy: -213.338 where: short stacking energy: -106.512 Base-Backbone interact. energy: -0.082 local terms energy: -115.147017 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -29.869 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -343.089564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.089564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.089938 (E_RNA) where: Base-Base interactions energy: -230.188 where: short stacking energy: -110.376 Base-Backbone interact. energy: -0.108 local terms energy: -112.793844 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.250000 Total energy: -295.751789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.751789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.800687 (E_RNA) where: Base-Base interactions energy: -193.112 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.162 local terms energy: -102.526367 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -17.815 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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -286.911432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.911432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.946772 (E_RNA) where: Base-Base interactions energy: -189.251 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.058 local terms energy: -97.638396 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -22.512 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: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -265.675714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.675714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.708058 (E_RNA) where: Base-Base interactions energy: -170.463 where: short stacking energy: -82.595 Base-Backbone interact. energy: -0.899 local terms energy: -94.346847 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -16.289 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: 58 Temperature: 0.900000 Total energy: -412.000734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.000734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.085546 (E_RNA) where: Base-Base interactions energy: -276.837 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.019 local terms energy: -135.229447 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -397.478282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.478282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.669359 (E_RNA) where: Base-Base interactions energy: -272.013 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.508 local terms energy: -125.148766 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -396.633675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.633675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.635281 (E_RNA) where: Base-Base interactions energy: -264.610 where: short stacking energy: -128.876 Base-Backbone interact. energy: -0.924 local terms energy: -131.100819 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -37.826 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: 58 Temperature: 1.050000 Total energy: -369.777915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.777915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.845046 (E_RNA) where: Base-Base interactions energy: -243.051 where: short stacking energy: -116.519 Base-Backbone interact. energy: -0.742 local terms energy: -126.051672 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -35.839 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -374.861068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.861068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.861068 (E_RNA) where: Base-Base interactions energy: -256.871 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.223 local terms energy: -117.767283 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -331.531896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.531896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.681373 (E_RNA) where: Base-Base interactions energy: -226.917 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.354 local terms energy: -104.410143 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -339.153213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.153213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.153213 (E_RNA) where: Base-Base interactions energy: -231.504 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.357 local terms energy: -107.292018 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -279.924607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.924607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.043636 (E_RNA) where: Base-Base interactions energy: -186.263 where: short stacking energy: -90.888 Base-Backbone interact. energy: -0.393 local terms energy: -93.387239 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -24.469 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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -258.750497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.750497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.010408 (E_RNA) where: Base-Base interactions energy: -161.453 where: short stacking energy: -79.043 Base-Backbone interact. energy: -0.033 local terms energy: -97.524731 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -18.956 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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -270.508560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.508560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.187223 (E_RNA) where: Base-Base interactions energy: -168.261 where: short stacking energy: -88.760 Base-Backbone interact. energy: 0.332 local terms energy: -103.257890 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -409.263298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.263298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.296576 (E_RNA) where: Base-Base interactions energy: -273.343 where: short stacking energy: -124.797 Base-Backbone interact. energy: -0.489 local terms energy: -135.464941 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -38.095 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: 59 Temperature: 0.950000 Total energy: -400.858595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.858595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.890044 (E_RNA) where: Base-Base interactions energy: -266.607 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.373 local terms energy: -133.910497 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -392.829202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.829202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.912484 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -123.103 Base-Backbone interact. energy: -0.854 local terms energy: -132.438084 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -36.944 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: 59 Temperature: 1.050000 Total energy: -365.643197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.643197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.705799 (E_RNA) where: Base-Base interactions energy: -242.524 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.106 local terms energy: -123.075170 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -33.213 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: 59 Temperature: 1.100000 Total energy: -359.989108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.989108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.612158 (E_RNA) where: Base-Base interactions energy: -238.871 where: short stacking energy: -125.640 Base-Backbone interact. energy: -0.001 local terms energy: -121.740534 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -359.028620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.028620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.091868 (E_RNA) where: Base-Base interactions energy: -229.469 where: short stacking energy: -120.371 Base-Backbone interact. energy: -1.265 local terms energy: -128.357595 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -327.079557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.079557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.081974 (E_RNA) where: Base-Base interactions energy: -221.500 where: short stacking energy: -109.979 Base-Backbone interact. energy: -0.658 local terms energy: -104.924168 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -30.534 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: 59 Temperature: 1.250000 Total energy: -273.366514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.366514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.462462 (E_RNA) where: Base-Base interactions energy: -172.641 where: short stacking energy: -73.862 Base-Backbone interact. energy: -0.208 local terms energy: -100.614156 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -10.431 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: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -267.758905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.758905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.874376 (E_RNA) where: Base-Base interactions energy: -180.973 where: short stacking energy: -72.191 Base-Backbone interact. energy: -0.896 local terms energy: -86.005540 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -20.605 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: 59 Temperature: 1.350000 Total energy: -270.239510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.239510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.306897 (E_RNA) where: Base-Base interactions energy: -181.937 where: short stacking energy: -83.222 Base-Backbone interact. energy: 0.213 local terms energy: -88.583194 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -18.928 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -410.134973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.134973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.161979 (E_RNA) where: Base-Base interactions energy: -279.812 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.503 local terms energy: -129.847539 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -396.277483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.277483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.511886 (E_RNA) where: Base-Base interactions energy: -274.771 where: short stacking energy: -122.378 Base-Backbone interact. energy: -0.050 local terms energy: -121.690762 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -371.828329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.828329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.881710 (E_RNA) where: Base-Base interactions energy: -249.811 where: short stacking energy: -115.021 Base-Backbone interact. energy: -0.004 local terms energy: -122.067296 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -387.420038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.420038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.532488 (E_RNA) where: Base-Base interactions energy: -259.109 where: short stacking energy: -127.158 Base-Backbone interact. energy: -0.302 local terms energy: -128.121416 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -390.287911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.287911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.287911 (E_RNA) where: Base-Base interactions energy: -267.809 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.187 local terms energy: -122.291406 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -364.283531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.283531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.378752 (E_RNA) where: Base-Base interactions energy: -250.234 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.082 local terms energy: -114.063383 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -347.234753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.234753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.427797 (E_RNA) where: Base-Base interactions energy: -234.043 where: short stacking energy: -104.987 Base-Backbone interact. energy: -0.077 local terms energy: -113.308332 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -299.060543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.060543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.211353 (E_RNA) where: Base-Base interactions energy: -196.689 where: short stacking energy: -96.620 Base-Backbone interact. energy: -0.018 local terms energy: -102.504312 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -289.333236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.333236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.479641 (E_RNA) where: Base-Base interactions energy: -190.873 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.189 local terms energy: -98.417289 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -280.045684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.045684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.055786 (E_RNA) where: Base-Base interactions energy: -189.682 where: short stacking energy: -84.758 Base-Backbone interact. energy: 1.554 local terms energy: -91.927350 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -22.367 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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -414.850833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.850833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.856774 (E_RNA) where: Base-Base interactions energy: -286.709 where: short stacking energy: -132.908 Base-Backbone interact. energy: -0.582 local terms energy: -127.564910 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -35.818 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: 61 Temperature: 0.950000 Total energy: -394.643920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.643920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.713139 (E_RNA) where: Base-Base interactions energy: -270.239 where: short stacking energy: -134.099 Base-Backbone interact. energy: -0.301 local terms energy: -124.173394 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -36.567 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: 61 Temperature: 1.000000 Total energy: -393.782970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.782970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.806230 (E_RNA) where: Base-Base interactions energy: -258.029 where: short stacking energy: -124.562 Base-Backbone interact. energy: -0.009 local terms energy: -135.768008 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -36.110 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: 61 Temperature: 1.050000 Total energy: -384.760236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.760236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.789829 (E_RNA) where: Base-Base interactions energy: -258.435 where: short stacking energy: -125.790 Base-Backbone interact. energy: -1.351 local terms energy: -125.004120 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -36.833 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -345.759015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.759015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.793617 (E_RNA) where: Base-Base interactions energy: -230.735 where: short stacking energy: -110.493 Base-Backbone interact. energy: -0.176 local terms energy: -114.882071 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -31.707 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: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -335.489409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.489409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.595277 (E_RNA) where: Base-Base interactions energy: -230.558 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.314 local terms energy: -104.723199 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -349.889073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.889073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006341 (E_RNA) where: Base-Base interactions energy: -235.992 where: short stacking energy: -110.582 Base-Backbone interact. energy: -1.706 local terms energy: -112.308455 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -31.474 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: 61 Temperature: 1.250000 Total energy: -307.768583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.768583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.799407 (E_RNA) where: Base-Base interactions energy: -196.828 where: short stacking energy: -101.730 Base-Backbone interact. energy: -0.021 local terms energy: -110.950456 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -26.901 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -275.743909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.743909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.743909 (E_RNA) where: Base-Base interactions energy: -191.842 where: short stacking energy: -96.788 Base-Backbone interact. energy: -0.463 local terms energy: -83.439501 where: bonds (distance) C4'-P energy: -4.235 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -24.846 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -273.421134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.421134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.735188 (E_RNA) where: Base-Base interactions energy: -173.871 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.093 local terms energy: -99.770668 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -403.734721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.734721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.807791 (E_RNA) where: Base-Base interactions energy: -276.543 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.014 local terms energy: -127.250406 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -401.510279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.510279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.564608 (E_RNA) where: Base-Base interactions energy: -271.556 where: short stacking energy: -130.810 Base-Backbone interact. energy: -0.251 local terms energy: -129.757672 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -384.451481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.451481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.456820 (E_RNA) where: Base-Base interactions energy: -259.590 where: short stacking energy: -125.849 Base-Backbone interact. energy: -0.002 local terms energy: -124.865129 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -36.407 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -385.165396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.165396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.179359 (E_RNA) where: Base-Base interactions energy: -261.997 where: short stacking energy: -120.466 Base-Backbone interact. energy: -1.190 local terms energy: -121.992668 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -329.277892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.277892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.527989 (E_RNA) where: Base-Base interactions energy: -218.412 where: short stacking energy: -107.010 Base-Backbone interact. energy: -0.135 local terms energy: -110.981263 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -32.066 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -358.895229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.895229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.925598 (E_RNA) where: Base-Base interactions energy: -244.626 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.067 local terms energy: -114.231919 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -32.618 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -342.143886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.143886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.280012 (E_RNA) where: Base-Base interactions energy: -237.683 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.250 local terms energy: -104.347600 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -328.154214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.154214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.157485 (E_RNA) where: Base-Base interactions energy: -228.039 where: short stacking energy: -104.813 Base-Backbone interact. energy: 0.516 local terms energy: -100.633548 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -253.632830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.632830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.812335 (E_RNA) where: Base-Base interactions energy: -157.651 where: short stacking energy: -74.509 Base-Backbone interact. energy: 0.444 local terms energy: -96.605717 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -267.993687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.993687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.104097 (E_RNA) where: Base-Base interactions energy: -178.804 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.651 local terms energy: -88.649243 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -21.955 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: 63 Temperature: 0.900000 Total energy: -405.374869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.374869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.493329 (E_RNA) where: Base-Base interactions energy: -271.995 where: short stacking energy: -132.331 Base-Backbone interact. energy: -1.086 local terms energy: -132.412422 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -401.907871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.907871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.112949 (E_RNA) where: Base-Base interactions energy: -268.413 where: short stacking energy: -134.733 Base-Backbone interact. energy: -2.062 local terms energy: -131.637364 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -391.786677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.786677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.853251 (E_RNA) where: Base-Base interactions energy: -265.066 where: short stacking energy: -133.428 Base-Backbone interact. energy: -0.157 local terms energy: -126.630922 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -40.160 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -386.394831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.394831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.457883 (E_RNA) where: Base-Base interactions energy: -256.658 where: short stacking energy: -120.919 Base-Backbone interact. energy: -1.883 local terms energy: -127.917667 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -325.561845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.561845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.665806 (E_RNA) where: Base-Base interactions energy: -217.505 where: short stacking energy: -102.981 Base-Backbone interact. energy: 0.055 local terms energy: -108.216191 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -368.403503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.403503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.658876 (E_RNA) where: Base-Base interactions energy: -234.452 where: short stacking energy: -114.438 Base-Backbone interact. energy: -0.041 local terms energy: -134.165621 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -350.494734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.494734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.823713 (E_RNA) where: Base-Base interactions energy: -231.539 where: short stacking energy: -110.260 Base-Backbone interact. energy: -0.318 local terms energy: -118.966756 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -278.588253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.588253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.673387 (E_RNA) where: Base-Base interactions energy: -169.888 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.169 local terms energy: -108.616211 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -18.640 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: 63 Temperature: 1.300000 Total energy: -268.836176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.836176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.348014 (E_RNA) where: Base-Base interactions energy: -172.018 where: short stacking energy: -84.714 Base-Backbone interact. energy: -1.045 local terms energy: -96.284359 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -274.722259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.722259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.734491 (E_RNA) where: Base-Base interactions energy: -189.457 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.968 local terms energy: -84.309654 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -406.667365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.667365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.667365 (E_RNA) where: Base-Base interactions energy: -272.117 where: short stacking energy: -126.290 Base-Backbone interact. energy: -0.733 local terms energy: -133.816924 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: -0.000 (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: 64 Temperature: 0.950000 Total energy: -409.586326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.586326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.815535 (E_RNA) where: Base-Base interactions energy: -270.983 where: short stacking energy: -132.564 Base-Backbone interact. energy: -1.549 local terms energy: -137.282901 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -387.802523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.802523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.806176 (E_RNA) where: Base-Base interactions energy: -269.514 where: short stacking energy: -136.934 Base-Backbone interact. energy: 1.713 local terms energy: -120.004929 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -37.120 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: 64 Temperature: 1.050000 Total energy: -381.528873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.528873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.528873 (E_RNA) where: Base-Base interactions energy: -263.111 where: short stacking energy: -130.220 Base-Backbone interact. energy: -0.482 local terms energy: -117.935552 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.100000 Total energy: -364.049057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.049057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.200503 (E_RNA) where: Base-Base interactions energy: -239.410 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.468 local terms energy: -124.322108 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -32.695 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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -355.655451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.655451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.655451 (E_RNA) where: Base-Base interactions energy: -242.250 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.608 local terms energy: -112.797482 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.200000 Total energy: -343.514548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.514548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.683453 (E_RNA) where: Base-Base interactions energy: -231.861 where: short stacking energy: -108.073 Base-Backbone interact. energy: 0.408 local terms energy: -112.229955 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -286.751415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.751415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.751415 (E_RNA) where: Base-Base interactions energy: -186.074 where: short stacking energy: -99.939 Base-Backbone interact. energy: -0.359 local terms energy: -100.318725 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -269.324070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.324070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.454034 (E_RNA) where: Base-Base interactions energy: -193.880 where: short stacking energy: -94.418 Base-Backbone interact. energy: -0.199 local terms energy: -75.375582 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -23.154 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -277.955013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.955013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.200347 (E_RNA) where: Base-Base interactions energy: -186.862 where: short stacking energy: -94.540 Base-Backbone interact. energy: 0.497 local terms energy: -91.834616 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -402.228462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.228462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.228462 (E_RNA) where: Base-Base interactions energy: -276.052 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.687 local terms energy: -125.489755 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -36.807 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: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -403.801224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.801224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.801863 (E_RNA) where: Base-Base interactions energy: -267.691 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.297 local terms energy: -135.813974 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -38.222 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: 65 Temperature: 1.000000 Total energy: -384.052019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.052019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.320356 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -128.328 Base-Backbone interact. energy: -0.563 local terms energy: -119.866289 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -383.930575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.930575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.955769 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.590 local terms energy: -131.592415 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -349.993581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.993581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.011214 (E_RNA) where: Base-Base interactions energy: -238.625 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.840 local terms energy: -110.546603 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -337.004964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.004964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.435961 (E_RNA) where: Base-Base interactions energy: -213.182 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.283 local terms energy: -123.971009 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -340.597191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.597191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.852752 (E_RNA) where: Base-Base interactions energy: -225.081 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.549 local terms energy: -115.222836 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -30.600 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: 65 Temperature: 1.250000 Total energy: -309.763282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.763282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.922203 (E_RNA) where: Base-Base interactions energy: -206.682 where: short stacking energy: -87.898 Base-Backbone interact. energy: -0.167 local terms energy: -103.073181 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -24.826 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: 65 Temperature: 1.300000 Total energy: -267.695246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.695246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.920819 (E_RNA) where: Base-Base interactions energy: -170.818 where: short stacking energy: -83.269 Base-Backbone interact. energy: 0.028 local terms energy: -97.131034 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -244.856327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.856327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.129756 (E_RNA) where: Base-Base interactions energy: -156.533 where: short stacking energy: -66.852 Base-Backbone interact. energy: -1.105 local terms energy: -87.491509 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -405.441908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.441908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.446795 (E_RNA) where: Base-Base interactions energy: -276.354 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.156 local terms energy: -128.936675 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -33.267 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -401.610310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.610310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.682341 (E_RNA) where: Base-Base interactions energy: -272.358 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.303 local terms energy: -129.021557 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -36.418 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: 66 Temperature: 1.000000 Total energy: -386.999208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.999208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.098580 (E_RNA) where: Base-Base interactions energy: -261.829 where: short stacking energy: -123.010 Base-Backbone interact. energy: -1.848 local terms energy: -123.421255 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -34.554 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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -346.787558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.787558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.842837 (E_RNA) where: Base-Base interactions energy: -242.043 where: short stacking energy: -113.925 Base-Backbone interact. energy: 0.441 local terms energy: -105.241605 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -363.958634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.958634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.057423 (E_RNA) where: Base-Base interactions energy: -246.769 where: short stacking energy: -119.362 Base-Backbone interact. energy: -0.674 local terms energy: -116.614793 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -348.147758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.147758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.281496 (E_RNA) where: Base-Base interactions energy: -234.862 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.037 local terms energy: -113.382587 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -37.736 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: 66 Temperature: 1.200000 Total energy: -309.933384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.933384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.967178 (E_RNA) where: Base-Base interactions energy: -203.676 where: short stacking energy: -101.048 Base-Backbone interact. energy: -0.064 local terms energy: -106.227261 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -25.848 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: 66 Temperature: 1.250000 Total energy: -332.576697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.576697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.642385 (E_RNA) where: Base-Base interactions energy: -210.662 where: short stacking energy: -103.962 Base-Backbone interact. energy: -0.183 local terms energy: -121.797393 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -31.160 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: 66 Temperature: 1.300000 Total energy: -287.107431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.107431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.215055 (E_RNA) where: Base-Base interactions energy: -195.164 where: short stacking energy: -95.028 Base-Backbone interact. energy: -0.395 local terms energy: -91.656230 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -25.809 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: 66 Temperature: 1.350000 Total energy: -265.713575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.713575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.830487 (E_RNA) where: Base-Base interactions energy: -175.746 where: short stacking energy: -75.713 Base-Backbone interact. energy: -0.425 local terms energy: -89.659279 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -20.311 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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -409.557347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.557347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.653441 (E_RNA) where: Base-Base interactions energy: -279.687 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.082 local terms energy: -129.884943 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -398.259493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.259493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.350772 (E_RNA) where: Base-Base interactions energy: -271.507 where: short stacking energy: -130.241 Base-Backbone interact. energy: -0.277 local terms energy: -126.566756 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -37.971 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: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -391.768667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.768667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.781258 (E_RNA) where: Base-Base interactions energy: -262.937 where: short stacking energy: -125.296 Base-Backbone interact. energy: -0.426 local terms energy: -128.418492 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -37.070 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: 67 Temperature: 1.050000 Total energy: -373.091636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.091636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.198097 (E_RNA) where: Base-Base interactions energy: -246.735 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.029 local terms energy: -126.433856 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -344.100156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.100156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.315222 (E_RNA) where: Base-Base interactions energy: -242.015 where: short stacking energy: -111.290 Base-Backbone interact. energy: -0.542 local terms energy: -101.757454 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -353.239067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.239067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.462134 (E_RNA) where: Base-Base interactions energy: -233.482 where: short stacking energy: -107.446 Base-Backbone interact. energy: 0.052 local terms energy: -120.031658 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -336.042707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.042707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.134121 (E_RNA) where: Base-Base interactions energy: -232.243 where: short stacking energy: -104.150 Base-Backbone interact. energy: -0.796 local terms energy: -103.094981 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -28.809 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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -311.013870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.013870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.120731 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.002 local terms energy: -112.789503 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -259.034783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.034783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.043956 (E_RNA) where: Base-Base interactions energy: -166.185 where: short stacking energy: -77.197 Base-Backbone interact. energy: -0.517 local terms energy: -92.342663 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -286.635037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.635037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.783428 (E_RNA) where: Base-Base interactions energy: -186.174 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.015 local terms energy: -100.594518 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -26.318 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -405.108139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.108139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.215539 (E_RNA) where: Base-Base interactions energy: -277.499 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.041 local terms energy: -127.675291 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -400.430083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.430083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.438128 (E_RNA) where: Base-Base interactions energy: -262.452 where: short stacking energy: -129.241 Base-Backbone interact. energy: -0.972 local terms energy: -137.014567 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.223 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -390.528325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.528325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.624529 (E_RNA) where: Base-Base interactions energy: -265.078 where: short stacking energy: -122.350 Base-Backbone interact. energy: -0.212 local terms energy: -125.334789 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -39.968 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: 68 Temperature: 1.050000 Total energy: -382.917058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.917058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.981139 (E_RNA) where: Base-Base interactions energy: -256.602 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.289 local terms energy: -126.090915 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -344.200936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.200936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.238161 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -100.476 Base-Backbone interact. energy: 1.690 local terms energy: -118.177423 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -28.875 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: 68 Temperature: 1.150000 Total energy: -346.990606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.990606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.080951 (E_RNA) where: Base-Base interactions energy: -226.640 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.392 local terms energy: -120.049377 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -331.633798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.633798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.654113 (E_RNA) where: Base-Base interactions energy: -213.857 where: short stacking energy: -106.812 Base-Backbone interact. energy: -0.932 local terms energy: -116.865366 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -302.039166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.039166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.548555 (E_RNA) where: Base-Base interactions energy: -204.234 where: short stacking energy: -95.531 Base-Backbone interact. energy: -0.191 local terms energy: -98.123471 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -295.492081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.492081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.572096 (E_RNA) where: Base-Base interactions energy: -188.423 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.324 local terms energy: -106.825661 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -22.043 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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -257.096229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.096229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.137724 (E_RNA) where: Base-Base interactions energy: -161.049 where: short stacking energy: -82.213 Base-Backbone interact. energy: 2.243 local terms energy: -98.331988 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -23.238 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: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -409.844901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.844901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.871184 (E_RNA) where: Base-Base interactions energy: -267.325 where: short stacking energy: -133.414 Base-Backbone interact. energy: -2.553 local terms energy: -139.993199 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -41.168 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: 69 Temperature: 0.950000 Total energy: -403.273400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.273400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.342465 (E_RNA) where: Base-Base interactions energy: -269.182 where: short stacking energy: -136.206 Base-Backbone interact. energy: 0.071 local terms energy: -134.231642 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -23.101 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -397.673057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.673057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.708913 (E_RNA) where: Base-Base interactions energy: -267.085 where: short stacking energy: -129.062 Base-Backbone interact. energy: -1.264 local terms energy: -129.359728 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -38.639 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -385.921663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.921663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.096780 (E_RNA) where: Base-Base interactions energy: -262.779 where: short stacking energy: -125.167 Base-Backbone interact. energy: 0.530 local terms energy: -123.848020 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -353.034780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.034780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.111102 (E_RNA) where: Base-Base interactions energy: -237.923 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.280 local terms energy: -114.907611 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -341.229711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.229711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.314670 (E_RNA) where: Base-Base interactions energy: -233.043 where: short stacking energy: -109.589 Base-Backbone interact. energy: 2.738 local terms energy: -111.009473 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -32.829 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -294.226681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.226681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.255022 (E_RNA) where: Base-Base interactions energy: -190.902 where: short stacking energy: -94.287 Base-Backbone interact. energy: 0.876 local terms energy: -104.229194 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -21.117 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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -335.403122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.403122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.623778 (E_RNA) where: Base-Base interactions energy: -229.253 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.239 local terms energy: -106.131494 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -308.884277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.884277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.229058 (E_RNA) where: Base-Base interactions energy: -198.281 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.635 local terms energy: -110.313154 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -261.068058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.068058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.290380 (E_RNA) where: Base-Base interactions energy: -175.748 where: short stacking energy: -82.870 Base-Backbone interact. energy: 1.241 local terms energy: -86.783233 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -412.246893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.246893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.265070 (E_RNA) where: Base-Base interactions energy: -272.209 where: short stacking energy: -132.571 Base-Backbone interact. energy: -1.074 local terms energy: -138.982124 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -41.323 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -397.125109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.125109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.196921 (E_RNA) where: Base-Base interactions energy: -263.961 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.100 local terms energy: -133.136181 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -38.911 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: 70 Temperature: 1.000000 Total energy: -398.734212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.734212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.742326 (E_RNA) where: Base-Base interactions energy: -267.393 where: short stacking energy: -136.299 Base-Backbone interact. energy: -0.679 local terms energy: -130.670315 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -377.169632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.169632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.212552 (E_RNA) where: Base-Base interactions energy: -254.333 where: short stacking energy: -109.533 Base-Backbone interact. energy: -0.235 local terms energy: -122.644493 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -35.529 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: 70 Temperature: 1.100000 Total energy: -384.790505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.790505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.829740 (E_RNA) where: Base-Base interactions energy: -255.914 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.368 local terms energy: -128.548251 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -337.099655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.099655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.148387 (E_RNA) where: Base-Base interactions energy: -218.929 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.397 local terms energy: -117.822016 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -343.642304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.642304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.816803 (E_RNA) where: Base-Base interactions energy: -216.678 where: short stacking energy: -96.555 Base-Backbone interact. energy: -1.862 local terms energy: -125.277276 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -30.800 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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -308.970594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.970594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.002408 (E_RNA) where: Base-Base interactions energy: -197.063 where: short stacking energy: -88.425 Base-Backbone interact. energy: -0.144 local terms energy: -111.794948 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -27.187 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: 70 Temperature: 1.300000 Total energy: -301.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.605842 (E_RNA) where: Base-Base interactions energy: -188.084 where: short stacking energy: -93.566 Base-Backbone interact. energy: -1.071 local terms energy: -112.450889 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -26.003 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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -253.105067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.105067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.482840 (E_RNA) where: Base-Base interactions energy: -166.087 where: short stacking energy: -77.970 Base-Backbone interact. energy: -0.335 local terms energy: -87.060071 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -407.290656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.290656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.292760 (E_RNA) where: Base-Base interactions energy: -271.881 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.258 local terms energy: -135.153665 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -38.578 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -400.657338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.657338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.802825 (E_RNA) where: Base-Base interactions energy: -270.919 where: short stacking energy: -119.787 Base-Backbone interact. energy: -2.575 local terms energy: -127.308466 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -37.159 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -404.754822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.754822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.755519 (E_RNA) where: Base-Base interactions energy: -266.829 where: short stacking energy: -132.636 Base-Backbone interact. energy: -0.047 local terms energy: -137.879704 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -38.826 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -382.950699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.950699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060102 (E_RNA) where: Base-Base interactions energy: -259.881 where: short stacking energy: -124.258 Base-Backbone interact. energy: 0.839 local terms energy: -124.018277 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -374.611229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.611229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.774892 (E_RNA) where: Base-Base interactions energy: -255.796 where: short stacking energy: -119.678 Base-Backbone interact. energy: -0.743 local terms energy: -118.236392 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -36.513 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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -315.820026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.820026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.885958 (E_RNA) where: Base-Base interactions energy: -193.424 where: short stacking energy: -104.588 Base-Backbone interact. energy: 0.080 local terms energy: -122.541704 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -30.258 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: 71 Temperature: 1.200000 Total energy: -299.024147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.024147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.230323 (E_RNA) where: Base-Base interactions energy: -199.571 where: short stacking energy: -89.053 Base-Backbone interact. energy: -0.031 local terms energy: -99.628310 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -18.195 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -307.689466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.689466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.971472 (E_RNA) where: Base-Base interactions energy: -208.459 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.618 local terms energy: -98.894068 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -25.338 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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -302.424242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.424242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.452007 (E_RNA) where: Base-Base interactions energy: -204.744 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.344 local terms energy: -97.364708 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -25.318 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: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -248.386826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.386826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.689044 (E_RNA) where: Base-Base interactions energy: -160.949 where: short stacking energy: -74.220 Base-Backbone interact. energy: -0.479 local terms energy: -87.261136 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -405.976937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.976937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.199622 (E_RNA) where: Base-Base interactions energy: -272.257 where: short stacking energy: -128.818 Base-Backbone interact. energy: -0.897 local terms energy: -133.045202 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -395.300712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.300712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.483657 (E_RNA) where: Base-Base interactions energy: -275.387 where: short stacking energy: -132.931 Base-Backbone interact. energy: -0.222 local terms energy: -119.874110 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -398.450213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.450213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.456478 (E_RNA) where: Base-Base interactions energy: -260.439 where: short stacking energy: -128.319 Base-Backbone interact. energy: -0.170 local terms energy: -137.847255 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -372.741284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.741284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.747661 (E_RNA) where: Base-Base interactions energy: -248.218 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.379 local terms energy: -124.150492 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -33.151 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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -355.605039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.605039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.846884 (E_RNA) where: Base-Base interactions energy: -245.662 where: short stacking energy: -117.603 Base-Backbone interact. energy: -0.516 local terms energy: -109.668367 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -327.250203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.250203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.330834 (E_RNA) where: Base-Base interactions energy: -219.909 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.103 local terms energy: -107.319449 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -339.297140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.297140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.364943 (E_RNA) where: Base-Base interactions energy: -227.967 where: short stacking energy: -105.812 Base-Backbone interact. energy: -1.132 local terms energy: -110.266247 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -337.166200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.166200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.262444 (E_RNA) where: Base-Base interactions energy: -224.475 where: short stacking energy: -102.004 Base-Backbone interact. energy: -0.127 local terms energy: -112.660264 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -35.536 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: 72 Temperature: 1.300000 Total energy: -286.329040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.329040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.633175 (E_RNA) where: Base-Base interactions energy: -178.453 where: short stacking energy: -79.697 Base-Backbone interact. energy: -0.151 local terms energy: -108.029612 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -271.242923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.242923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.299107 (E_RNA) where: Base-Base interactions energy: -184.883 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.425 local terms energy: -85.990373 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -19.974 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: 73 Temperature: 0.900000 Total energy: -408.975763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.975763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.091043 (E_RNA) where: Base-Base interactions energy: -272.817 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.322 local terms energy: -135.951653 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -38.961 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -387.263595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.263595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.334146 (E_RNA) where: Base-Base interactions energy: -258.110 where: short stacking energy: -117.306 Base-Backbone interact. energy: -0.653 local terms energy: -128.570730 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -391.317415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.317415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.484673 (E_RNA) where: Base-Base interactions energy: -255.826 where: short stacking energy: -126.459 Base-Backbone interact. energy: -0.042 local terms energy: -135.616278 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -381.570543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.570543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.606892 (E_RNA) where: Base-Base interactions energy: -263.148 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.339 local terms energy: -118.119580 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -36.915 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -381.728788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.728788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.755847 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -111.806 Base-Backbone interact. energy: -0.372 local terms energy: -126.358622 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -339.192774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.192774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.209310 (E_RNA) where: Base-Base interactions energy: -225.263 where: short stacking energy: -102.503 Base-Backbone interact. energy: -0.918 local terms energy: -113.028415 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -296.934414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.934414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.395094 (E_RNA) where: Base-Base interactions energy: -183.567 where: short stacking energy: -98.920 Base-Backbone interact. energy: -0.388 local terms energy: -113.440837 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -317.837471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.837471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.841773 (E_RNA) where: Base-Base interactions energy: -210.798 where: short stacking energy: -93.135 Base-Backbone interact. energy: 0.020 local terms energy: -107.063776 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -22.926 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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -266.574752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.574752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.717230 (E_RNA) where: Base-Base interactions energy: -171.697 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.389 local terms energy: -94.631163 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -15.060 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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -288.673975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.673975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.706330 (E_RNA) where: Base-Base interactions energy: -204.647 where: short stacking energy: -93.605 Base-Backbone interact. energy: -0.157 local terms energy: -83.901786 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -19.317 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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -400.459718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.459718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.485465 (E_RNA) where: Base-Base interactions energy: -277.178 where: short stacking energy: -122.676 Base-Backbone interact. energy: -1.407 local terms energy: -121.901318 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -34.968 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -406.052143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.052143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.097816 (E_RNA) where: Base-Base interactions energy: -275.371 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.074 local terms energy: -130.653512 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -403.406678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.406678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.590279 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -135.466 Base-Backbone interact. energy: -0.039 local terms energy: -131.256204 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -382.077188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.077188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.077188 (E_RNA) where: Base-Base interactions energy: -253.752 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.143 local terms energy: -128.182810 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -341.191333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.191333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.405943 (E_RNA) where: Base-Base interactions energy: -225.366 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.005 local terms energy: -116.034940 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -331.506399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.506399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.754132 (E_RNA) where: Base-Base interactions energy: -217.065 where: short stacking energy: -107.583 Base-Backbone interact. energy: -0.241 local terms energy: -114.448484 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -27.951 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -302.368216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.368216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.605576 (E_RNA) where: Base-Base interactions energy: -196.352 where: short stacking energy: -84.756 Base-Backbone interact. energy: -0.490 local terms energy: -105.763872 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -23.578 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -297.784204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.784204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.897533 (E_RNA) where: Base-Base interactions energy: -184.109 where: short stacking energy: -91.460 Base-Backbone interact. energy: -0.251 local terms energy: -113.537223 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -22.702 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -290.726960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.726960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.011225 (E_RNA) where: Base-Base interactions energy: -190.595 where: short stacking energy: -88.965 Base-Backbone interact. energy: -0.824 local terms energy: -99.592153 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -276.747773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.747773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.959882 (E_RNA) where: Base-Base interactions energy: -172.760 where: short stacking energy: -85.672 Base-Backbone interact. energy: -0.038 local terms energy: -104.161490 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -19.976 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -417.572517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.572517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.614493 (E_RNA) where: Base-Base interactions energy: -287.223 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.826 local terms energy: -129.565487 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -39.171 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: 75 Temperature: 0.950000 Total energy: -405.772956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.772956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.919923 (E_RNA) where: Base-Base interactions energy: -271.970 where: short stacking energy: -129.325 Base-Backbone interact. energy: -0.016 local terms energy: -133.933909 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -388.899807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.899807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.941097 (E_RNA) where: Base-Base interactions energy: -263.992 where: short stacking energy: -124.636 Base-Backbone interact. energy: 1.502 local terms energy: -126.451601 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -39.584 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -381.843270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.843270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.847634 (E_RNA) where: Base-Base interactions energy: -260.501 where: short stacking energy: -132.534 Base-Backbone interact. energy: -1.117 local terms energy: -120.228899 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -37.827 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: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -337.842430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.842430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.128034 (E_RNA) where: Base-Base interactions energy: -220.008 where: short stacking energy: -103.794 Base-Backbone interact. energy: -0.008 local terms energy: -118.111693 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -339.870743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.870743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.967226 (E_RNA) where: Base-Base interactions energy: -233.254 where: short stacking energy: -101.244 Base-Backbone interact. energy: 1.683 local terms energy: -108.395750 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -23.077 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -309.748421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.748421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.060400 (E_RNA) where: Base-Base interactions energy: -212.525 where: short stacking energy: -102.165 Base-Backbone interact. energy: -0.228 local terms energy: -97.306708 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -316.191485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.191485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.312502 (E_RNA) where: Base-Base interactions energy: -187.580 where: short stacking energy: -88.161 Base-Backbone interact. energy: -0.393 local terms energy: -128.338981 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -28.419 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: 75 Temperature: 1.300000 Total energy: -260.841569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.841569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.985977 (E_RNA) where: Base-Base interactions energy: -169.789 where: short stacking energy: -67.217 Base-Backbone interact. energy: -0.084 local terms energy: -91.113226 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -17.416 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: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -265.234452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.234452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.269397 (E_RNA) where: Base-Base interactions energy: -165.040 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.123 local terms energy: -100.105926 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -402.100592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.100592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.100592 (E_RNA) where: Base-Base interactions energy: -264.720 where: short stacking energy: -131.227 Base-Backbone interact. energy: -0.503 local terms energy: -136.876838 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -396.495091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.495091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.533103 (E_RNA) where: Base-Base interactions energy: -271.739 where: short stacking energy: -129.464 Base-Backbone interact. energy: -0.590 local terms energy: -124.203688 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -382.102849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.102849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.121279 (E_RNA) where: Base-Base interactions energy: -250.908 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.535 local terms energy: -130.678663 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -38.688 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: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -391.981348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.981348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.088508 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -124.563 Base-Backbone interact. energy: -1.444 local terms energy: -127.311919 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -35.360 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -308.140312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.140312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.157398 (E_RNA) where: Base-Base interactions energy: -206.398 where: short stacking energy: -91.556 Base-Backbone interact. energy: -0.142 local terms energy: -101.617611 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -26.976 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: 76 Temperature: 1.150000 Total energy: -320.744851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.744851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.769443 (E_RNA) where: Base-Base interactions energy: -212.201 where: short stacking energy: -97.075 Base-Backbone interact. energy: -0.123 local terms energy: -108.445831 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -337.702580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.702580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.784758 (E_RNA) where: Base-Base interactions energy: -228.869 where: short stacking energy: -95.848 Base-Backbone interact. energy: -0.440 local terms energy: -108.476664 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -28.804 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: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -285.901625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.901625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.977660 (E_RNA) where: Base-Base interactions energy: -180.508 where: short stacking energy: -92.623 Base-Backbone interact. energy: -0.181 local terms energy: -105.288861 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -23.708 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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -266.479173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.479173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.493047 (E_RNA) where: Base-Base interactions energy: -163.726 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.289 local terms energy: -102.478078 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -21.322 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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -281.687199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.687199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.687199 (E_RNA) where: Base-Base interactions energy: -177.080 where: short stacking energy: -81.325 Base-Backbone interact. energy: -0.929 local terms energy: -103.677914 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -411.581668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.581668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.631227 (E_RNA) where: Base-Base interactions energy: -281.524 where: short stacking energy: -125.609 Base-Backbone interact. energy: -0.003 local terms energy: -130.104687 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -37.970 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: 77 Temperature: 0.950000 Total energy: -393.919873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.919873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.221658 (E_RNA) where: Base-Base interactions energy: -264.369 where: short stacking energy: -121.883 Base-Backbone interact. energy: -0.953 local terms energy: -128.899429 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -397.289168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.289168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.553004 (E_RNA) where: Base-Base interactions energy: -266.196 where: short stacking energy: -130.280 Base-Backbone interact. energy: -0.583 local terms energy: -130.774017 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -387.718966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.718966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.811479 (E_RNA) where: Base-Base interactions energy: -249.915 where: short stacking energy: -126.366 Base-Backbone interact. energy: -0.756 local terms energy: -137.139822 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -319.540736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.540736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.725763 (E_RNA) where: Base-Base interactions energy: -196.115 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.016 local terms energy: -123.594554 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -338.662264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.662264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.818424 (E_RNA) where: Base-Base interactions energy: -215.925 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.482 local terms energy: -122.411972 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -29.756 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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -325.215142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.215142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.309052 (E_RNA) where: Base-Base interactions energy: -215.650 where: short stacking energy: -111.287 Base-Backbone interact. energy: -0.124 local terms energy: -109.534243 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -28.520 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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -268.287590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.287590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.532193 (E_RNA) where: Base-Base interactions energy: -169.633 where: short stacking energy: -82.964 Base-Backbone interact. energy: -2.574 local terms energy: -96.324535 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -19.179 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: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -271.664535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.664535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.805247 (E_RNA) where: Base-Base interactions energy: -180.586 where: short stacking energy: -80.620 Base-Backbone interact. energy: 0.898 local terms energy: -92.116940 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -15.105 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: 77 Temperature: 1.350000 Total energy: -267.792360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.792360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.046201 (E_RNA) where: Base-Base interactions energy: -177.685 where: short stacking energy: -80.645 Base-Backbone interact. energy: -0.782 local terms energy: -89.579260 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -411.118118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.118118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.237363 (E_RNA) where: Base-Base interactions energy: -272.271 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.040 local terms energy: -138.926122 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -388.667065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.667065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.707260 (E_RNA) where: Base-Base interactions energy: -263.442 where: short stacking energy: -118.992 Base-Backbone interact. energy: -1.233 local terms energy: -124.032219 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -35.155 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -388.442368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.442368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.467649 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -122.055 Base-Backbone interact. energy: -1.497 local terms energy: -118.342625 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -35.197 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -388.416305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.428396 (E_RNA) where: Base-Base interactions energy: -260.723 where: short stacking energy: -122.778 Base-Backbone interact. energy: -0.494 local terms energy: -127.211106 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -349.689290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.689290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.065423 (E_RNA) where: Base-Base interactions energy: -229.636 where: short stacking energy: -119.473 Base-Backbone interact. energy: -0.576 local terms energy: -119.853454 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -30.773 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -297.499695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.499695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.563037 (E_RNA) where: Base-Base interactions energy: -208.972 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.048 local terms energy: -88.542526 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -352.330064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.330064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.422939 (E_RNA) where: Base-Base interactions energy: -239.647 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.017 local terms energy: -112.759327 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -31.230 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -266.064910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.064910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.161802 (E_RNA) where: Base-Base interactions energy: -175.906 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.553 local terms energy: -89.702157 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -20.155 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: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -267.443893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.443893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.103619 (E_RNA) where: Base-Base interactions energy: -164.381 where: short stacking energy: -85.255 Base-Backbone interact. energy: 1.633 local terms energy: -105.356181 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -258.772660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.772660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.809310 (E_RNA) where: Base-Base interactions energy: -166.875 where: short stacking energy: -83.971 Base-Backbone interact. energy: 2.471 local terms energy: -94.405575 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -16.944 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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -409.846877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.846877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.880920 (E_RNA) where: Base-Base interactions energy: -272.796 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.166 local terms energy: -136.919143 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -34.987 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: 79 Temperature: 0.950000 Total energy: -400.243602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.243602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.246583 (E_RNA) where: Base-Base interactions energy: -270.273 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.000 local terms energy: -129.973101 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -390.961568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.961568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.980190 (E_RNA) where: Base-Base interactions energy: -266.778 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.212 local terms energy: -123.990778 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -35.622 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -360.464948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.464948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.635511 (E_RNA) where: Base-Base interactions energy: -236.782 where: short stacking energy: -116.084 Base-Backbone interact. energy: -0.560 local terms energy: -123.293065 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -374.604784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.604784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.679058 (E_RNA) where: Base-Base interactions energy: -250.804 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.002 local terms energy: -123.872927 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -346.794869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.794869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.835562 (E_RNA) where: Base-Base interactions energy: -234.374 where: short stacking energy: -114.496 Base-Backbone interact. energy: -0.448 local terms energy: -112.013687 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -31.495 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: 79 Temperature: 1.200000 Total energy: -352.692844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.692844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.769101 (E_RNA) where: Base-Base interactions energy: -231.036 where: short stacking energy: -115.136 Base-Backbone interact. energy: 0.028 local terms energy: -121.760554 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -34.878 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: 79 Temperature: 1.250000 Total energy: -273.216744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.216744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.384721 (E_RNA) where: Base-Base interactions energy: -164.760 where: short stacking energy: -81.587 Base-Backbone interact. energy: -0.457 local terms energy: -108.168369 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -258.706840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.706840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.769699 (E_RNA) where: Base-Base interactions energy: -173.945 where: short stacking energy: -87.253 Base-Backbone interact. energy: 1.645 local terms energy: -86.470054 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -20.399 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -258.348556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.348556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.451234 (E_RNA) where: Base-Base interactions energy: -170.483 where: short stacking energy: -79.453 Base-Backbone interact. energy: -0.762 local terms energy: -87.207024 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -12.846 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -407.038342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.038342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.059134 (E_RNA) where: Base-Base interactions energy: -270.701 where: short stacking energy: -131.757 Base-Backbone interact. energy: -0.125 local terms energy: -136.233586 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -396.362610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.362610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.456920 (E_RNA) where: Base-Base interactions energy: -266.150 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.042 local terms energy: -130.264711 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -38.535 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -376.612370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.612370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.626653 (E_RNA) where: Base-Base interactions energy: -251.677 where: short stacking energy: -116.112 Base-Backbone interact. energy: -0.026 local terms energy: -124.923687 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -31.997 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: 80 Temperature: 1.050000 Total energy: -381.734867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.734867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.035545 (E_RNA) where: Base-Base interactions energy: -266.475 where: short stacking energy: -121.607 Base-Backbone interact. energy: -1.002 local terms energy: -114.558201 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -367.486946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.486946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.528496 (E_RNA) where: Base-Base interactions energy: -254.205 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.003 local terms energy: -113.320526 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -33.915 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -342.353935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.353935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.589134 (E_RNA) where: Base-Base interactions energy: -229.381 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.335 local terms energy: -112.872868 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -321.858486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.858486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.920910 (E_RNA) where: Base-Base interactions energy: -222.352 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.046 local terms energy: -99.523349 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -27.298 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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -291.587812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.587812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.602748 (E_RNA) where: Base-Base interactions energy: -188.852 where: short stacking energy: -90.862 Base-Backbone interact. energy: -1.033 local terms energy: -101.717543 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -21.001 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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -275.057478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.057478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.171121 (E_RNA) where: Base-Base interactions energy: -182.003 where: short stacking energy: -74.501 Base-Backbone interact. energy: -0.124 local terms energy: -93.044865 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -17.583 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -253.419361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.419361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.169919 (E_RNA) where: Base-Base interactions energy: -149.978 where: short stacking energy: -71.557 Base-Backbone interact. energy: -0.201 local terms energy: -103.990731 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -419.851313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.851313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.917566 (E_RNA) where: Base-Base interactions energy: -280.518 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.168 local terms energy: -139.232302 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -38.263 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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -398.184212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.184212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.223318 (E_RNA) where: Base-Base interactions energy: -272.895 where: short stacking energy: -133.614 Base-Backbone interact. energy: -1.151 local terms energy: -124.177756 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -36.694 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -391.640299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.640299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.640299 (E_RNA) where: Base-Base interactions energy: -259.186 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.013 local terms energy: -132.441848 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -39.741 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -391.627053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.627053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.677804 (E_RNA) where: Base-Base interactions energy: -259.839 where: short stacking energy: -132.957 Base-Backbone interact. energy: -1.557 local terms energy: -130.281795 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -346.597740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.597740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.998512 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.772 local terms energy: -117.580539 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -331.938503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.938503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.044725 (E_RNA) where: Base-Base interactions energy: -219.992 where: short stacking energy: -103.170 Base-Backbone interact. energy: -0.691 local terms energy: -111.361114 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -313.658752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.658752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.814549 (E_RNA) where: Base-Base interactions energy: -204.072 where: short stacking energy: -95.594 Base-Backbone interact. energy: -0.123 local terms energy: -109.619924 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -29.579 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: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -313.177749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.177749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.184551 (E_RNA) where: Base-Base interactions energy: -199.586 where: short stacking energy: -91.202 Base-Backbone interact. energy: -0.203 local terms energy: -113.396178 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -267.288773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.288773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.288773 (E_RNA) where: Base-Base interactions energy: -170.323 where: short stacking energy: -78.788 Base-Backbone interact. energy: -1.023 local terms energy: -95.942900 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -257.239378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.239378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.396807 (E_RNA) where: Base-Base interactions energy: -160.493 where: short stacking energy: -79.016 Base-Backbone interact. energy: -0.524 local terms energy: -96.379575 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -399.327941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.327941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.327941 (E_RNA) where: Base-Base interactions energy: -271.677 where: short stacking energy: -132.124 Base-Backbone interact. energy: -0.241 local terms energy: -127.409836 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -404.721047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.721047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.744363 (E_RNA) where: Base-Base interactions energy: -276.938 where: short stacking energy: -128.287 Base-Backbone interact. energy: -0.435 local terms energy: -127.372048 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -387.152511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.152511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.192406 (E_RNA) where: Base-Base interactions energy: -262.063 where: short stacking energy: -131.068 Base-Backbone interact. energy: -1.075 local terms energy: -124.053974 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -35.870 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -380.276544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.276544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.356770 (E_RNA) where: Base-Base interactions energy: -265.599 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.202 local terms energy: -114.556439 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -37.613 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -349.800711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.800711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.061769 (E_RNA) where: Base-Base interactions energy: -228.946 where: short stacking energy: -112.286 Base-Backbone interact. energy: 0.630 local terms energy: -121.745902 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -348.927112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.927112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.927112 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.035 local terms energy: -123.224516 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: -0.000 (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: 82 Temperature: 1.200000 Total energy: -299.459856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.459856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.485647 (E_RNA) where: Base-Base interactions energy: -194.527 where: short stacking energy: -94.937 Base-Backbone interact. energy: -0.328 local terms energy: -104.630524 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -24.095 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: 82 Temperature: 1.250000 Total energy: -313.075839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.075839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.099332 (E_RNA) where: Base-Base interactions energy: -207.546 where: short stacking energy: -99.631 Base-Backbone interact. energy: -0.582 local terms energy: -104.971440 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -267.344331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.344331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.408691 (E_RNA) where: Base-Base interactions energy: -164.492 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.394 local terms energy: -102.522393 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -18.707 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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -256.744997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.744997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.790739 (E_RNA) where: Base-Base interactions energy: -172.764 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.512 local terms energy: -83.514569 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -409.856273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.856273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.896398 (E_RNA) where: Base-Base interactions energy: -278.888 where: short stacking energy: -134.192 Base-Backbone interact. energy: -0.159 local terms energy: -130.849149 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -37.867 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -393.402297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.402297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.522055 (E_RNA) where: Base-Base interactions energy: -270.994 where: short stacking energy: -128.309 Base-Backbone interact. energy: -0.763 local terms energy: -121.765710 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -384.806155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.806155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.913127 (E_RNA) where: Base-Base interactions energy: -251.431 where: short stacking energy: -119.806 Base-Backbone interact. energy: -0.070 local terms energy: -133.411714 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -393.395329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.395329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.395329 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.008 local terms energy: -128.236611 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -348.532846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.532846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.582419 (E_RNA) where: Base-Base interactions energy: -234.714 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.659 local terms energy: -113.209549 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -32.674 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: 83 Temperature: 1.150000 Total energy: -327.240693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.240693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.570152 (E_RNA) where: Base-Base interactions energy: -207.775 where: short stacking energy: -110.718 Base-Backbone interact. energy: 0.056 local terms energy: -119.850917 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -29.737 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -337.018052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.018052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.426461 (E_RNA) where: Base-Base interactions energy: -225.595 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.005 local terms energy: -111.826590 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -303.666111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.666111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.095860 (E_RNA) where: Base-Base interactions energy: -204.871 where: short stacking energy: -90.274 Base-Backbone interact. energy: -0.312 local terms energy: -98.912919 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -264.953012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.953012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.344062 (E_RNA) where: Base-Base interactions energy: -180.282 where: short stacking energy: -86.483 Base-Backbone interact. energy: -0.065 local terms energy: -84.997317 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -257.889789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.889789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.015777 (E_RNA) where: Base-Base interactions energy: -167.415 where: short stacking energy: -86.595 Base-Backbone interact. energy: -0.506 local terms energy: -90.095058 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -15.132 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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -409.257466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.257466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.278341 (E_RNA) where: Base-Base interactions energy: -283.090 where: short stacking energy: -134.204 Base-Backbone interact. energy: -0.002 local terms energy: -126.186519 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -395.196521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.196521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.196521 (E_RNA) where: Base-Base interactions energy: -262.831 where: short stacking energy: -128.077 Base-Backbone interact. energy: -0.001 local terms energy: -132.364304 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 1.000000 Total energy: -396.744283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.744283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.837725 (E_RNA) where: Base-Base interactions energy: -271.266 where: short stacking energy: -130.277 Base-Backbone interact. energy: -1.677 local terms energy: -123.894850 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -37.027 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -372.662887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.662887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.713239 (E_RNA) where: Base-Base interactions energy: -242.143 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.657 local terms energy: -129.913019 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -32.734 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: 84 Temperature: 1.100000 Total energy: -350.049370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.049370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.185614 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -114.164 Base-Backbone interact. energy: 0.102 local terms energy: -102.833749 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -35.423 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -337.727876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.727876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.809279 (E_RNA) where: Base-Base interactions energy: -222.833 where: short stacking energy: -101.244 Base-Backbone interact. energy: -0.637 local terms energy: -114.338772 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -348.213606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.213606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.308306 (E_RNA) where: Base-Base interactions energy: -234.364 where: short stacking energy: -101.266 Base-Backbone interact. energy: -0.632 local terms energy: -113.312271 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -313.178285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.178285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.402433 (E_RNA) where: Base-Base interactions energy: -210.397 where: short stacking energy: -94.401 Base-Backbone interact. energy: -0.220 local terms energy: -102.785603 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -25.710 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: 84 Temperature: 1.300000 Total energy: -262.887101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.887101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.987439 (E_RNA) where: Base-Base interactions energy: -173.433 where: short stacking energy: -72.989 Base-Backbone interact. energy: 0.365 local terms energy: -89.919413 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -271.120092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.120092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.316636 (E_RNA) where: Base-Base interactions energy: -182.640 where: short stacking energy: -87.599 Base-Backbone interact. energy: 2.574 local terms energy: -91.250667 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -402.353591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.353591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.573720 (E_RNA) where: Base-Base interactions energy: -273.638 where: short stacking energy: -137.878 Base-Backbone interact. energy: -0.870 local terms energy: -128.065226 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -397.978855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.978855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.978855 (E_RNA) where: Base-Base interactions energy: -265.306 where: short stacking energy: -116.967 Base-Backbone interact. energy: -0.024 local terms energy: -132.648417 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -390.103082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.103082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.235135 (E_RNA) where: Base-Base interactions energy: -263.855 where: short stacking energy: -123.567 Base-Backbone interact. energy: 0.002 local terms energy: -126.381424 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -382.677945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.677945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.889673 (E_RNA) where: Base-Base interactions energy: -256.522 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.073 local terms energy: -126.295231 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -38.354 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: 85 Temperature: 1.100000 Total energy: -356.040632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.040632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.115163 (E_RNA) where: Base-Base interactions energy: -239.548 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.369 local terms energy: -116.197918 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -32.814 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -361.318494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.318494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524972 (E_RNA) where: Base-Base interactions energy: -246.535 where: short stacking energy: -113.173 Base-Backbone interact. energy: -0.305 local terms energy: -114.685264 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -315.579727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.579727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.738882 (E_RNA) where: Base-Base interactions energy: -201.373 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.377 local terms energy: -113.988463 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -27.043 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -312.434714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.434714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.708824 (E_RNA) where: Base-Base interactions energy: -198.203 where: short stacking energy: -89.392 Base-Backbone interact. energy: -0.103 local terms energy: -114.403243 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -259.054207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.054207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.121807 (E_RNA) where: Base-Base interactions energy: -173.116 where: short stacking energy: -80.650 Base-Backbone interact. energy: 0.008 local terms energy: -86.013510 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -262.565113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.565113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.737610 (E_RNA) where: Base-Base interactions energy: -160.553 where: short stacking energy: -80.149 Base-Backbone interact. energy: 0.898 local terms energy: -103.082994 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -14.123 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -402.115966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.115966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.188324 (E_RNA) where: Base-Base interactions energy: -278.452 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.796 local terms energy: -122.940084 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -32.663 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: 86 Temperature: 0.950000 Total energy: -390.957854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.957854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.039988 (E_RNA) where: Base-Base interactions energy: -261.229 where: short stacking energy: -125.468 Base-Backbone interact. energy: -0.237 local terms energy: -129.574206 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -34.529 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -397.582955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.582955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.605016 (E_RNA) where: Base-Base interactions energy: -268.111 where: short stacking energy: -128.361 Base-Backbone interact. energy: -1.275 local terms energy: -128.219314 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.690 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: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -388.499875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.499875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.558168 (E_RNA) where: Base-Base interactions energy: -264.356 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.436 local terms energy: -123.766686 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.458 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -368.638451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.638451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.721139 (E_RNA) where: Base-Base interactions energy: -251.178 where: short stacking energy: -110.290 Base-Backbone interact. energy: -0.946 local terms energy: -116.596722 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -32.464 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -349.407682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.407682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.407682 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -100.341 Base-Backbone interact. energy: -1.203 local terms energy: -113.315747 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -322.890462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.890462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.904999 (E_RNA) where: Base-Base interactions energy: -212.275 where: short stacking energy: -93.952 Base-Backbone interact. energy: -1.568 local terms energy: -109.062623 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -24.160 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -311.906188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.906188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.160144 (E_RNA) where: Base-Base interactions energy: -205.163 where: short stacking energy: -102.808 Base-Backbone interact. energy: -0.167 local terms energy: -106.829810 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -253.540931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.540931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.763739 (E_RNA) where: Base-Base interactions energy: -172.239 where: short stacking energy: -84.461 Base-Backbone interact. energy: -1.029 local terms energy: -80.495600 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -261.371621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.371621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.423852 (E_RNA) where: Base-Base interactions energy: -165.632 where: short stacking energy: -88.617 Base-Backbone interact. energy: -0.364 local terms energy: -95.428018 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -19.782 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: 87 Temperature: 0.900000 Total energy: -401.167332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.167332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.167332 (E_RNA) where: Base-Base interactions energy: -273.638 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.254 local terms energy: -127.275447 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -380.390171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.390171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.444598 (E_RNA) where: Base-Base interactions energy: -257.555 where: short stacking energy: -116.708 Base-Backbone interact. energy: -1.450 local terms energy: -121.439827 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -387.836758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.836758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.960360 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -128.230 Base-Backbone interact. energy: -1.477 local terms energy: -125.526965 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -361.588708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.588708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.712524 (E_RNA) where: Base-Base interactions energy: -245.572 where: short stacking energy: -108.926 Base-Backbone interact. energy: -0.307 local terms energy: -115.832942 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -355.448640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.448640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.634881 (E_RNA) where: Base-Base interactions energy: -237.634 where: short stacking energy: -112.127 Base-Backbone interact. energy: 1.773 local terms energy: -119.773162 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -314.127954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.127954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.388602 (E_RNA) where: Base-Base interactions energy: -207.308 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.144 local terms energy: -106.936155 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -24.923 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: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -325.362714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.362714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.915055 (E_RNA) where: Base-Base interactions energy: -206.749 where: short stacking energy: -101.269 Base-Backbone interact. energy: -0.145 local terms energy: -119.020766 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -32.214 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -273.981045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.981045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.062216 (E_RNA) where: Base-Base interactions energy: -179.611 where: short stacking energy: -76.291 Base-Backbone interact. energy: -0.516 local terms energy: -93.936074 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -295.315418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.315418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.795428 (E_RNA) where: Base-Base interactions energy: -192.045 where: short stacking energy: -87.883 Base-Backbone interact. energy: -0.248 local terms energy: -103.501971 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -252.682871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.682871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.871543 (E_RNA) where: Base-Base interactions energy: -167.367 where: short stacking energy: -73.165 Base-Backbone interact. energy: -0.190 local terms energy: -85.313720 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -13.769 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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -396.496032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.496032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.661837 (E_RNA) where: Base-Base interactions energy: -272.220 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.242 local terms energy: -124.199911 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -388.382578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.382578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.417464 (E_RNA) where: Base-Base interactions energy: -265.040 where: short stacking energy: -121.358 Base-Backbone interact. energy: 0.201 local terms energy: -123.578408 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -32.902 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: 88 Temperature: 1.000000 Total energy: -382.165967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.165967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.262022 (E_RNA) where: Base-Base interactions energy: -247.531 where: short stacking energy: -119.848 Base-Backbone interact. energy: -1.563 local terms energy: -133.168028 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -375.303308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.303308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.526350 (E_RNA) where: Base-Base interactions energy: -246.665 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.397 local terms energy: -128.463819 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -326.636396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.636396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.818033 (E_RNA) where: Base-Base interactions energy: -218.901 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.063 local terms energy: -107.853843 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -25.199 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -351.496928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.496928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.496928 (E_RNA) where: Base-Base interactions energy: -242.167 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.338 local terms energy: -108.992777 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -31.325 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: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -284.457203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.457203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.573158 (E_RNA) where: Base-Base interactions energy: -182.203 where: short stacking energy: -89.738 Base-Backbone interact. energy: -0.592 local terms energy: -101.778231 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -19.425 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: 88 Temperature: 1.250000 Total energy: -322.351997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.351997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.380225 (E_RNA) where: Base-Base interactions energy: -218.157 where: short stacking energy: -103.570 Base-Backbone interact. energy: -0.108 local terms energy: -104.114999 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -29.639 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: 88 Temperature: 1.300000 Total energy: -277.450882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.450882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.481357 (E_RNA) where: Base-Base interactions energy: -174.414 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.112 local terms energy: -102.955902 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -29.517 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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -250.388720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.388720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.589698 (E_RNA) where: Base-Base interactions energy: -167.889 where: short stacking energy: -80.283 Base-Backbone interact. energy: -0.472 local terms energy: -82.228368 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -12.281 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: 89 Temperature: 0.900000 Total energy: -402.029919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.029919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.029919 (E_RNA) where: Base-Base interactions energy: -275.085 where: short stacking energy: -126.605 Base-Backbone interact. energy: -1.377 local terms energy: -125.568341 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -396.584502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.584502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.584502 (E_RNA) where: Base-Base interactions energy: -263.147 where: short stacking energy: -125.676 Base-Backbone interact. energy: -0.084 local terms energy: -133.354268 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -36.470 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: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -392.101886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.101886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.150597 (E_RNA) where: Base-Base interactions energy: -262.316 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.179 local terms energy: -129.655404 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -37.743 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: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -387.002784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.002784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.002784 (E_RNA) where: Base-Base interactions energy: -262.999 where: short stacking energy: -131.974 Base-Backbone interact. energy: -0.087 local terms energy: -123.916446 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.100000 Total energy: -374.106918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.106918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.188870 (E_RNA) where: Base-Base interactions energy: -253.325 where: short stacking energy: -112.610 Base-Backbone interact. energy: -0.287 local terms energy: -120.577028 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -31.896 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: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -355.242709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.242709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.248868 (E_RNA) where: Base-Base interactions energy: -239.681 where: short stacking energy: -111.198 Base-Backbone interact. energy: 0.834 local terms energy: -116.401820 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -320.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.908740 (E_RNA) where: Base-Base interactions energy: -213.413 where: short stacking energy: -95.503 Base-Backbone interact. energy: -0.787 local terms energy: -106.709296 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -297.361411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.361411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.839619 (E_RNA) where: Base-Base interactions energy: -197.453 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.182 local terms energy: -100.204254 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -279.335578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.335578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.383954 (E_RNA) where: Base-Base interactions energy: -184.171 where: short stacking energy: -89.962 Base-Backbone interact. energy: -0.695 local terms energy: -94.517567 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -20.699 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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -265.158024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.158024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.176510 (E_RNA) where: Base-Base interactions energy: -181.559 where: short stacking energy: -90.154 Base-Backbone interact. energy: 1.174 local terms energy: -84.791547 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -409.351444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.351444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.440637 (E_RNA) where: Base-Base interactions energy: -272.753 where: short stacking energy: -132.734 Base-Backbone interact. energy: -0.161 local terms energy: -136.526005 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -40.004 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -394.474497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.474497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.758728 (E_RNA) where: Base-Base interactions energy: -273.541 where: short stacking energy: -122.219 Base-Backbone interact. energy: 0.257 local terms energy: -121.475478 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -400.067244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.067244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.074807 (E_RNA) where: Base-Base interactions energy: -271.104 where: short stacking energy: -126.450 Base-Backbone interact. energy: -0.239 local terms energy: -128.731078 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -384.958982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.958982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.199792 (E_RNA) where: Base-Base interactions energy: -261.745 where: short stacking energy: -125.989 Base-Backbone interact. energy: -0.911 local terms energy: -122.544212 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -356.354668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.354668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.548432 (E_RNA) where: Base-Base interactions energy: -240.949 where: short stacking energy: -110.466 Base-Backbone interact. energy: -0.609 local terms energy: -114.991247 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -340.720073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.720073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.728388 (E_RNA) where: Base-Base interactions energy: -233.514 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.114 local terms energy: -107.100696 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -312.122626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.122626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.411522 (E_RNA) where: Base-Base interactions energy: -206.987 where: short stacking energy: -95.844 Base-Backbone interact. energy: 0.830 local terms energy: -106.255266 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -22.709 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -306.012935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.012935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.147327 (E_RNA) where: Base-Base interactions energy: -200.812 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.754 local terms energy: -104.581260 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -281.778289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.778289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.009467 (E_RNA) where: Base-Base interactions energy: -177.755 where: short stacking energy: -81.405 Base-Backbone interact. energy: 0.008 local terms energy: -104.262502 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -276.840402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.840402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.053346 (E_RNA) where: Base-Base interactions energy: -175.469 where: short stacking energy: -82.764 Base-Backbone interact. energy: -0.904 local terms energy: -100.680619 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -412.020607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.020607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.046882 (E_RNA) where: Base-Base interactions energy: -276.307 where: short stacking energy: -129.451 Base-Backbone interact. energy: -0.788 local terms energy: -134.952483 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -39.708 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: 91 Temperature: 0.950000 Total energy: -400.165909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.165909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.165909 (E_RNA) where: Base-Base interactions energy: -270.882 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.370 local terms energy: -128.914421 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.000000 Total energy: -392.064218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.064218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.092124 (E_RNA) where: Base-Base interactions energy: -257.492 where: short stacking energy: -120.418 Base-Backbone interact. energy: -0.216 local terms energy: -134.384041 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -40.326 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: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -383.708209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.708209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.770177 (E_RNA) where: Base-Base interactions energy: -258.822 where: short stacking energy: -122.640 Base-Backbone interact. energy: -1.353 local terms energy: -123.595049 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -37.392 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -326.335460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.335460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.414687 (E_RNA) where: Base-Base interactions energy: -217.187 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.060 local terms energy: -109.167266 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -343.438250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.438250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.576519 (E_RNA) where: Base-Base interactions energy: -229.715 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.520 local terms energy: -113.341815 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -27.975 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -300.157342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.157342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.314653 (E_RNA) where: Base-Base interactions energy: -195.809 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.114 local terms energy: -104.391878 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -26.206 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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -302.033693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.033693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.115933 (E_RNA) where: Base-Base interactions energy: -198.568 where: short stacking energy: -92.625 Base-Backbone interact. energy: -0.220 local terms energy: -103.327596 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -275.309694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.309694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.341576 (E_RNA) where: Base-Base interactions energy: -172.066 where: short stacking energy: -80.149 Base-Backbone interact. energy: 0.224 local terms energy: -103.499447 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -277.009302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.009302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.313432 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.017 local terms energy: -90.882349 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -396.596873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.596873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.600557 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.326 local terms energy: -132.781792 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -38.981 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: 92 Temperature: 0.950000 Total energy: -395.841888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.841888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.919464 (E_RNA) where: Base-Base interactions energy: -270.988 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.001 local terms energy: -124.931311 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -35.585 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -398.476511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.476511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.667827 (E_RNA) where: Base-Base interactions energy: -267.561 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.693 local terms energy: -130.413417 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -386.821747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.821747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.854097 (E_RNA) where: Base-Base interactions energy: -263.784 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.008 local terms energy: -123.061341 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -36.439 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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -378.573477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.573477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.664715 (E_RNA) where: Base-Base interactions energy: -248.451 where: short stacking energy: -117.672 Base-Backbone interact. energy: -0.907 local terms energy: -129.306985 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -330.250284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.250284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.472804 (E_RNA) where: Base-Base interactions energy: -223.068 where: short stacking energy: -107.037 Base-Backbone interact. energy: -0.381 local terms energy: -107.023679 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -289.763484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.763484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.836778 (E_RNA) where: Base-Base interactions energy: -188.930 where: short stacking energy: -82.307 Base-Backbone interact. energy: 0.034 local terms energy: -100.940664 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -19.517 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: 92 Temperature: 1.250000 Total energy: -294.167446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.167446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.286566 (E_RNA) where: Base-Base interactions energy: -197.738 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.133 local terms energy: -96.415787 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -16.506 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: 92 Temperature: 1.300000 Total energy: -281.438952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.438952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.609814 (E_RNA) where: Base-Base interactions energy: -181.852 where: short stacking energy: -85.655 Base-Backbone interact. energy: -0.068 local terms energy: -99.689856 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -19.279 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -259.779986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.779986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.010951 (E_RNA) where: Base-Base interactions energy: -159.576 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.279 local terms energy: -100.155666 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -13.433 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: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -405.936817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.936817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.031436 (E_RNA) where: Base-Base interactions energy: -272.769 where: short stacking energy: -128.810 Base-Backbone interact. energy: -0.029 local terms energy: -133.233366 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -406.627850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.627850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.660241 (E_RNA) where: Base-Base interactions energy: -267.266 where: short stacking energy: -130.454 Base-Backbone interact. energy: -0.036 local terms energy: -139.358411 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -39.914 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: 93 Temperature: 1.000000 Total energy: -388.977830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.977830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.986266 (E_RNA) where: Base-Base interactions energy: -263.532 where: short stacking energy: -129.827 Base-Backbone interact. energy: -0.544 local terms energy: -124.909995 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -386.656574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.656574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.721811 (E_RNA) where: Base-Base interactions energy: -256.664 where: short stacking energy: -124.313 Base-Backbone interact. energy: 1.296 local terms energy: -131.354065 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -38.904 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -346.733948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.733948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.821840 (E_RNA) where: Base-Base interactions energy: -239.759 where: short stacking energy: -112.653 Base-Backbone interact. energy: -0.349 local terms energy: -106.713330 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -327.953195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.953195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.960390 (E_RNA) where: Base-Base interactions energy: -222.149 where: short stacking energy: -111.564 Base-Backbone interact. energy: -0.281 local terms energy: -105.529865 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -20.712 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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -332.850342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.850342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.869286 (E_RNA) where: Base-Base interactions energy: -224.825 where: short stacking energy: -109.127 Base-Backbone interact. energy: -1.058 local terms energy: -106.986445 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -27.388 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: 93 Temperature: 1.250000 Total energy: -289.426237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.426237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.541491 (E_RNA) where: Base-Base interactions energy: -203.434 where: short stacking energy: -102.357 Base-Backbone interact. energy: -0.125 local terms energy: -85.983249 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -295.519092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.519092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.565663 (E_RNA) where: Base-Base interactions energy: -199.812 where: short stacking energy: -90.008 Base-Backbone interact. energy: -2.317 local terms energy: -93.436327 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -20.601 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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -274.287073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.287073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.437274 (E_RNA) where: Base-Base interactions energy: -183.958 where: short stacking energy: -85.996 Base-Backbone interact. energy: 0.000 local terms energy: -90.479939 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -15.035 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -387.442279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.442279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.529980 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -126.354 Base-Backbone interact. energy: -0.002 local terms energy: -128.539533 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -393.382719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.382719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.429545 (E_RNA) where: Base-Base interactions energy: -267.927 where: short stacking energy: -129.739 Base-Backbone interact. energy: -0.004 local terms energy: -125.498538 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -36.265 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -391.619212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.619212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.658661 (E_RNA) where: Base-Base interactions energy: -263.772 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.133 local terms energy: -127.754119 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -39.592 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: 94 Temperature: 1.050000 Total energy: -381.156843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.156843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.220970 (E_RNA) where: Base-Base interactions energy: -261.088 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.005 local terms energy: -120.127603 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -37.483 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -378.500407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.500407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.537708 (E_RNA) where: Base-Base interactions energy: -265.584 where: short stacking energy: -108.660 Base-Backbone interact. energy: -1.551 local terms energy: -111.401957 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -12.978 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: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -313.440907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.440907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.452553 (E_RNA) where: Base-Base interactions energy: -200.792 where: short stacking energy: -97.032 Base-Backbone interact. energy: -0.727 local terms energy: -111.932819 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -26.341 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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -298.640632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.640632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.680127 (E_RNA) where: Base-Base interactions energy: -198.781 where: short stacking energy: -101.553 Base-Backbone interact. energy: -0.151 local terms energy: -99.747346 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -18.352 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -297.101963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.101963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.104739 (E_RNA) where: Base-Base interactions energy: -204.218 where: short stacking energy: -96.437 Base-Backbone interact. energy: -0.467 local terms energy: -92.419420 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -289.271628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.271628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.301760 (E_RNA) where: Base-Base interactions energy: -194.159 where: short stacking energy: -91.601 Base-Backbone interact. energy: -1.762 local terms energy: -93.380354 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -22.302 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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -258.666272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.666272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.821818 (E_RNA) where: Base-Base interactions energy: -166.927 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.480 local terms energy: -91.414921 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -22.305 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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -409.622510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.622510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.622510 (E_RNA) where: Base-Base interactions energy: -273.275 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.918 local terms energy: -135.429634 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -405.274434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.274434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.353477 (E_RNA) where: Base-Base interactions energy: -278.009 where: short stacking energy: -121.629 Base-Backbone interact. energy: -0.058 local terms energy: -127.286410 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -390.092321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.092321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341092 (E_RNA) where: Base-Base interactions energy: -270.823 where: short stacking energy: -132.490 Base-Backbone interact. energy: -0.046 local terms energy: -119.472511 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -358.329299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.329299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.637943 (E_RNA) where: Base-Base interactions energy: -238.503 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.041 local terms energy: -120.093986 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -361.877172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.877172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.964846 (E_RNA) where: Base-Base interactions energy: -241.850 where: short stacking energy: -119.685 Base-Backbone interact. energy: -1.058 local terms energy: -119.056790 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -362.274318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.274318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.291121 (E_RNA) where: Base-Base interactions energy: -239.146 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.847 local terms energy: -122.298165 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -299.552988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.552988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.552988 (E_RNA) where: Base-Base interactions energy: -196.462 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.653 local terms energy: -102.437445 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -18.266 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -334.325915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.325915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475543 (E_RNA) where: Base-Base interactions energy: -229.397 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.112 local terms energy: -104.966150 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -284.325183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.325183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.526206 (E_RNA) where: Base-Base interactions energy: -173.700 where: short stacking energy: -81.655 Base-Backbone interact. energy: -0.372 local terms energy: -110.454680 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -21.537 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: 95 Temperature: 1.350000 Total energy: -260.810684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.810684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.815164 (E_RNA) where: Base-Base interactions energy: -167.558 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.575 local terms energy: -92.682262 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -10.121 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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -406.298163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.298163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.475245 (E_RNA) where: Base-Base interactions energy: -279.595 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.020 local terms energy: -126.860355 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -395.609181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.609181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.642997 (E_RNA) where: Base-Base interactions energy: -261.114 where: short stacking energy: -127.173 Base-Backbone interact. energy: -0.072 local terms energy: -134.456968 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -38.896 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: 96 Temperature: 1.000000 Total energy: -387.810718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.810718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.928539 (E_RNA) where: Base-Base interactions energy: -265.696 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.588 local terms energy: -121.644362 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -32.914 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: 96 Temperature: 1.050000 Total energy: -364.430407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.430407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.869866 (E_RNA) where: Base-Base interactions energy: -250.773 where: short stacking energy: -126.555 Base-Backbone interact. energy: -0.006 local terms energy: -114.091513 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -361.205076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.205076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.347616 (E_RNA) where: Base-Base interactions energy: -238.443 where: short stacking energy: -121.063 Base-Backbone interact. energy: -0.986 local terms energy: -121.918361 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -33.798 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -347.577821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.577821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.629252 (E_RNA) where: Base-Base interactions energy: -239.312 where: short stacking energy: -104.506 Base-Backbone interact. energy: -0.822 local terms energy: -107.495402 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -27.539 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: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -347.528059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.528059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.954981 (E_RNA) where: Base-Base interactions energy: -232.891 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.039 local terms energy: -115.024131 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -276.878005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.878005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.114496 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -89.813 Base-Backbone interact. energy: -1.522 local terms energy: -95.631148 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -273.201265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.201265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.363508 (E_RNA) where: Base-Base interactions energy: -173.120 where: short stacking energy: -83.644 Base-Backbone interact. energy: -1.364 local terms energy: -98.879844 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -25.457 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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -289.096102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.096102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.210679 (E_RNA) where: Base-Base interactions energy: -194.011 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.954 local terms energy: -94.246053 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -407.021296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.021296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.062137 (E_RNA) where: Base-Base interactions energy: -271.547 where: short stacking energy: -125.015 Base-Backbone interact. energy: -1.884 local terms energy: -133.630831 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -399.567175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.567175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.636719 (E_RNA) where: Base-Base interactions energy: -271.219 where: short stacking energy: -131.628 Base-Backbone interact. energy: -0.281 local terms energy: -128.137006 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -398.533646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.533646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.533646 (E_RNA) where: Base-Base interactions energy: -270.986 where: short stacking energy: -130.583 Base-Backbone interact. energy: -0.568 local terms energy: -126.979381 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -373.559183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.559183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.559183 (E_RNA) where: Base-Base interactions energy: -257.858 where: short stacking energy: -119.125 Base-Backbone interact. energy: -0.479 local terms energy: -115.222476 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -339.199322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.199322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.199322 (E_RNA) where: Base-Base interactions energy: -229.058 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.169 local terms energy: -109.972668 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 1.150000 Total energy: -355.739162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.739162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.793361 (E_RNA) where: Base-Base interactions energy: -251.087 where: short stacking energy: -121.088 Base-Backbone interact. energy: -0.057 local terms energy: -104.649312 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -27.637 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: 97 Temperature: 1.200000 Total energy: -326.224744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.224744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.743904 (E_RNA) where: Base-Base interactions energy: -212.614 where: short stacking energy: -108.100 Base-Backbone interact. energy: -1.539 local terms energy: -112.591379 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -297.949769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.949769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.136347 (E_RNA) where: Base-Base interactions energy: -190.181 where: short stacking energy: -94.973 Base-Backbone interact. energy: -0.906 local terms energy: -107.049978 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -21.687 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -296.475772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.475772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.649695 (E_RNA) where: Base-Base interactions energy: -206.065 where: short stacking energy: -93.357 Base-Backbone interact. energy: 0.572 local terms energy: -91.157225 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -18.021 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: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -293.147461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.147461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.246854 (E_RNA) where: Base-Base interactions energy: -192.946 where: short stacking energy: -83.274 Base-Backbone interact. energy: -0.158 local terms energy: -100.143628 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -20.199 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: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -410.604466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.604466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.795318 (E_RNA) where: Base-Base interactions energy: -276.118 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.689 local terms energy: -133.988673 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -396.269839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.269839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.330715 (E_RNA) where: Base-Base interactions energy: -263.900 where: short stacking energy: -125.163 Base-Backbone interact. energy: -0.173 local terms energy: -132.257478 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -390.428335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.428335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.449745 (E_RNA) where: Base-Base interactions energy: -258.081 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.916 local terms energy: -131.453064 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -36.774 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -383.721704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.721704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.761396 (E_RNA) where: Base-Base interactions energy: -259.643 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.174 local terms energy: -123.944329 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -37.474 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -327.931044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.931044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.301830 (E_RNA) where: Base-Base interactions energy: -219.640 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.014 local terms energy: -108.647734 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -350.611845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.611845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.677139 (E_RNA) where: Base-Base interactions energy: -234.398 where: short stacking energy: -106.836 Base-Backbone interact. energy: -0.090 local terms energy: -116.188781 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -32.237 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: 98 Temperature: 1.200000 Total energy: -334.414139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.414139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.760445 (E_RNA) where: Base-Base interactions energy: -221.206 where: short stacking energy: -108.771 Base-Backbone interact. energy: -0.385 local terms energy: -113.168958 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -276.911015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.911015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.041258 (E_RNA) where: Base-Base interactions energy: -199.031 where: short stacking energy: -90.091 Base-Backbone interact. energy: -1.049 local terms energy: -76.961146 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -7.771 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -275.181858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.181858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.248230 (E_RNA) where: Base-Base interactions energy: -174.137 where: short stacking energy: -90.374 Base-Backbone interact. energy: -0.542 local terms energy: -100.569491 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -23.820 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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -258.742508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.742508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.688154 (E_RNA) where: Base-Base interactions energy: -170.460 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.731 local terms energy: -88.497336 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -398.419846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.419846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.449993 (E_RNA) where: Base-Base interactions energy: -270.514 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.379 local terms energy: -127.557136 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -36.761 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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -403.537813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.537813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.620749 (E_RNA) where: Base-Base interactions energy: -267.923 where: short stacking energy: -126.110 Base-Backbone interact. energy: -0.118 local terms energy: -135.579963 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -395.191607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.191607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.191607 (E_RNA) where: Base-Base interactions energy: -265.111 where: short stacking energy: -126.219 Base-Backbone interact. energy: 0.275 local terms energy: -130.355984 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -388.577075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.577075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.685911 (E_RNA) where: Base-Base interactions energy: -259.538 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.305 local terms energy: -128.842620 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -309.294166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.294166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.326420 (E_RNA) where: Base-Base interactions energy: -199.520 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.737 local terms energy: -109.069534 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -29.344 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: 99 Temperature: 1.150000 Total energy: -356.738932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.738932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.802698 (E_RNA) where: Base-Base interactions energy: -244.323 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.429 local terms energy: -112.050776 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -354.727314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.727314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.793024 (E_RNA) where: Base-Base interactions energy: -232.310 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.479 local terms energy: -122.004521 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -32.906 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -303.807953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.807953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.980320 (E_RNA) where: Base-Base interactions energy: -195.068 where: short stacking energy: -96.513 Base-Backbone interact. energy: -0.288 local terms energy: -108.624479 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -25.870 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: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -289.086024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.086024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.533468 (E_RNA) where: Base-Base interactions energy: -198.300 where: short stacking energy: -88.392 Base-Backbone interact. energy: -0.207 local terms energy: -91.025651 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -19.586 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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -261.701497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.701497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.797847 (E_RNA) where: Base-Base interactions energy: -170.345 where: short stacking energy: -84.794 Base-Backbone interact. energy: -0.285 local terms energy: -91.167484 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -396.113581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.113581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.126094 (E_RNA) where: Base-Base interactions energy: -263.395 where: short stacking energy: -122.785 Base-Backbone interact. energy: -0.957 local terms energy: -131.774118 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -405.673380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.673380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.876200 (E_RNA) where: Base-Base interactions energy: -266.623 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.926 local terms energy: -138.327504 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -407.832459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.832459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.904114 (E_RNA) where: Base-Base interactions energy: -273.412 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.042 local terms energy: -134.449972 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -35.138 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -378.632846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.632846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.713317 (E_RNA) where: Base-Base interactions energy: -253.523 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.309 local terms energy: -124.881144 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -366.164424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.164424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.283294 (E_RNA) where: Base-Base interactions energy: -241.502 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.071 local terms energy: -124.710653 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -308.119319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.119319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.226239 (E_RNA) where: Base-Base interactions energy: -202.209 where: short stacking energy: -95.906 Base-Backbone interact. energy: -0.685 local terms energy: -105.332429 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -25.537 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -321.064396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.064396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.134507 (E_RNA) where: Base-Base interactions energy: -219.241 where: short stacking energy: -96.384 Base-Backbone interact. energy: -0.062 local terms energy: -101.832291 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -26.176 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: 100 Temperature: 1.250000 Total energy: -277.796290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.796290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.071336 (E_RNA) where: Base-Base interactions energy: -175.096 where: short stacking energy: -86.236 Base-Backbone interact. energy: -0.689 local terms energy: -102.286028 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -293.762440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.762440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.930803 (E_RNA) where: Base-Base interactions energy: -197.715 where: short stacking energy: -90.276 Base-Backbone interact. energy: -0.554 local terms energy: -95.661662 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -21.803 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: 100 Temperature: 1.350000 Total energy: -277.296835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.296835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.311115 (E_RNA) where: Base-Base interactions energy: -181.344 where: short stacking energy: -87.283 Base-Backbone interact. energy: -0.139 local terms energy: -95.828333 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -20.213 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -408.181079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.181079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.181079 (E_RNA) where: Base-Base interactions energy: -277.715 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.180 local terms energy: -130.286407 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -400.321669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.321669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.321669 (E_RNA) where: Base-Base interactions energy: -263.346 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.405 local terms energy: -136.570536 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: -0.000 (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: 101 Temperature: 1.000000 Total energy: -393.276681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.276681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.306273 (E_RNA) where: Base-Base interactions energy: -270.701 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.186 local terms energy: -122.419780 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -371.671123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.695985 (E_RNA) where: Base-Base interactions energy: -243.586 where: short stacking energy: -119.077 Base-Backbone interact. energy: -0.064 local terms energy: -128.045897 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -32.127 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -370.811316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.811316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.983287 (E_RNA) where: Base-Base interactions energy: -249.539 where: short stacking energy: -115.558 Base-Backbone interact. energy: -0.009 local terms energy: -121.435268 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -34.469 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: 101 Temperature: 1.150000 Total energy: -314.569560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.569560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.646679 (E_RNA) where: Base-Base interactions energy: -210.764 where: short stacking energy: -104.841 Base-Backbone interact. energy: -0.016 local terms energy: -103.867130 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -337.242801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.242801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.271975 (E_RNA) where: Base-Base interactions energy: -224.652 where: short stacking energy: -103.778 Base-Backbone interact. energy: -1.610 local terms energy: -111.010238 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -27.379 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -274.440686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.440686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.628007 (E_RNA) where: Base-Base interactions energy: -189.841 where: short stacking energy: -89.909 Base-Backbone interact. energy: -0.639 local terms energy: -84.148073 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -15.448 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -272.738524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.738524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.955105 (E_RNA) where: Base-Base interactions energy: -193.391 where: short stacking energy: -78.530 Base-Backbone interact. energy: 0.721 local terms energy: -80.284644 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -274.107862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.107862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.143199 (E_RNA) where: Base-Base interactions energy: -187.853 where: short stacking energy: -88.488 Base-Backbone interact. energy: -0.227 local terms energy: -86.063660 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -23.730 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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -406.200987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.200987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.248352 (E_RNA) where: Base-Base interactions energy: -265.496 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.161 local terms energy: -140.591618 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -402.406610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.406610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.444785 (E_RNA) where: Base-Base interactions energy: -271.416 where: short stacking energy: -138.895 Base-Backbone interact. energy: 0.682 local terms energy: -131.710303 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -379.838354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.838354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.883402 (E_RNA) where: Base-Base interactions energy: -259.026 where: short stacking energy: -106.651 Base-Backbone interact. energy: -0.273 local terms energy: -120.584027 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -35.937 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -382.724044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.724044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.887781 (E_RNA) where: Base-Base interactions energy: -261.900 where: short stacking energy: -133.483 Base-Backbone interact. energy: -0.012 local terms energy: -120.974874 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -33.854 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: 102 Temperature: 1.100000 Total energy: -376.046736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.046736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.127470 (E_RNA) where: Base-Base interactions energy: -240.565 where: short stacking energy: -114.372 Base-Backbone interact. energy: -0.608 local terms energy: -134.954688 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -334.428439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.428439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.551881 (E_RNA) where: Base-Base interactions energy: -233.262 where: short stacking energy: -115.240 Base-Backbone interact. energy: -3.242 local terms energy: -98.047583 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -342.863308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.863308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.040302 (E_RNA) where: Base-Base interactions energy: -234.631 where: short stacking energy: -112.773 Base-Backbone interact. energy: 1.430 local terms energy: -109.839351 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -30.256 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -308.140978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.140978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.546393 (E_RNA) where: Base-Base interactions energy: -203.067 where: short stacking energy: -95.612 Base-Backbone interact. energy: 0.532 local terms energy: -106.010852 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -24.173 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: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -285.121571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.121571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.283736 (E_RNA) where: Base-Base interactions energy: -185.695 where: short stacking energy: -88.456 Base-Backbone interact. energy: 1.676 local terms energy: -101.264769 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -20.003 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -276.121467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.121467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.253744 (E_RNA) where: Base-Base interactions energy: -185.727 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.002 local terms energy: -90.524214 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -29.795 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: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -406.590776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.590776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.640073 (E_RNA) where: Base-Base interactions energy: -270.966 where: short stacking energy: -118.373 Base-Backbone interact. energy: -1.150 local terms energy: -134.524365 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -368.183889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.183889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.286231 (E_RNA) where: Base-Base interactions energy: -251.042 where: short stacking energy: -113.916 Base-Backbone interact. energy: -0.230 local terms energy: -117.013627 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -32.332 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -398.927367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.927367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.963862 (E_RNA) where: Base-Base interactions energy: -270.955 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.588 local terms energy: -127.420868 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -35.757 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -384.210742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.210742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.241235 (E_RNA) where: Base-Base interactions energy: -263.210 where: short stacking energy: -121.272 Base-Backbone interact. energy: 0.178 local terms energy: -121.208716 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -35.607 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: 103 Temperature: 1.100000 Total energy: -355.375355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.375355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.487077 (E_RNA) where: Base-Base interactions energy: -238.001 where: short stacking energy: -108.388 Base-Backbone interact. energy: -0.221 local terms energy: -117.264722 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -28.742 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: 103 Temperature: 1.150000 Total energy: -317.109157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.109157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.132935 (E_RNA) where: Base-Base interactions energy: -205.332 where: short stacking energy: -90.685 Base-Backbone interact. energy: -0.169 local terms energy: -111.631532 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -348.398361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.398361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.544709 (E_RNA) where: Base-Base interactions energy: -234.209 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.462 local terms energy: -113.873582 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -295.520314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.520314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.579452 (E_RNA) where: Base-Base interactions energy: -200.037 where: short stacking energy: -92.152 Base-Backbone interact. energy: -0.523 local terms energy: -95.020141 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -23.008 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: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -262.648790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.648790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.689022 (E_RNA) where: Base-Base interactions energy: -171.570 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.411 local terms energy: -90.708200 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -18.144 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -272.258037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.258037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.551864 (E_RNA) where: Base-Base interactions energy: -176.066 where: short stacking energy: -84.882 Base-Backbone interact. energy: 0.809 local terms energy: -97.295134 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -409.571448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.571448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.601027 (E_RNA) where: Base-Base interactions energy: -276.662 where: short stacking energy: -119.220 Base-Backbone interact. energy: -0.472 local terms energy: -132.467093 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -402.295946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.295946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.326614 (E_RNA) where: Base-Base interactions energy: -260.915 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.206 local terms energy: -141.206071 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -391.431025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.431025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.517036 (E_RNA) where: Base-Base interactions energy: -262.108 where: short stacking energy: -128.796 Base-Backbone interact. energy: -0.686 local terms energy: -128.722265 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -376.415559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.415559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.486573 (E_RNA) where: Base-Base interactions energy: -259.922 where: short stacking energy: -132.612 Base-Backbone interact. energy: -0.539 local terms energy: -116.026468 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -41.702 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -364.608490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.608490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.644564 (E_RNA) where: Base-Base interactions energy: -254.433 where: short stacking energy: -117.597 Base-Backbone interact. energy: -0.066 local terms energy: -110.144956 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -31.610 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -313.849620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.849620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.881579 (E_RNA) where: Base-Base interactions energy: -201.490 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.485 local terms energy: -111.906120 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -305.318549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.318549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.455229 (E_RNA) where: Base-Base interactions energy: -207.747 where: short stacking energy: -100.466 Base-Backbone interact. energy: -0.294 local terms energy: -97.414432 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -28.617 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -332.263256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.263256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.447532 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -106.417 Base-Backbone interact. energy: -0.336 local terms energy: -110.004762 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -283.333265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.333265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.581262 (E_RNA) where: Base-Base interactions energy: -179.222 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.418 local terms energy: -103.940923 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -265.389585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.389585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.491429 (E_RNA) where: Base-Base interactions energy: -172.857 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.104 local terms energy: -92.531213 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -17.765 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: 105 Temperature: 0.900000 Total energy: -412.257078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.257078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.324072 (E_RNA) where: Base-Base interactions energy: -277.002 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.594 local terms energy: -134.728359 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -406.479036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.479036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.494124 (E_RNA) where: Base-Base interactions energy: -276.702 where: short stacking energy: -135.714 Base-Backbone interact. energy: -0.123 local terms energy: -129.668811 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -39.647 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: 105 Temperature: 1.000000 Total energy: -391.794918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.794918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.884247 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -120.308 Base-Backbone interact. energy: 0.696 local terms energy: -132.070310 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -32.784 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -369.258129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.258129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.258129 (E_RNA) where: Base-Base interactions energy: -247.189 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.014 local terms energy: -122.054728 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 1.100000 Total energy: -351.906825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.906825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.918565 (E_RNA) where: Base-Base interactions energy: -231.503 where: short stacking energy: -110.361 Base-Backbone interact. energy: -0.124 local terms energy: -120.291642 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -32.058 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -299.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.771406 (E_RNA) where: Base-Base interactions energy: -194.346 where: short stacking energy: -100.489 Base-Backbone interact. energy: 0.128 local terms energy: -105.553026 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -300.546722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.546722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.750985 (E_RNA) where: Base-Base interactions energy: -199.436 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.548 local terms energy: -100.767730 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -22.275 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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -294.030039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.030039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.059421 (E_RNA) where: Base-Base interactions energy: -186.932 where: short stacking energy: -95.417 Base-Backbone interact. energy: -1.292 local terms energy: -105.835109 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -25.101 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: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -297.227550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.227550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.297530 (E_RNA) where: Base-Base interactions energy: -200.376 where: short stacking energy: -90.464 Base-Backbone interact. energy: -0.430 local terms energy: -96.491421 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -23.058 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -260.079457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.079457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.223231 (E_RNA) where: Base-Base interactions energy: -168.077 where: short stacking energy: -75.737 Base-Backbone interact. energy: -0.233 local terms energy: -91.913802 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -410.253481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.253481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.253481 (E_RNA) where: Base-Base interactions energy: -274.702 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.796 local terms energy: -134.756181 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: -0.000 (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: 106 Temperature: 0.950000 Total energy: -399.196130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.196130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.240857 (E_RNA) where: Base-Base interactions energy: -267.595 where: short stacking energy: -127.132 Base-Backbone interact. energy: -0.174 local terms energy: -131.472706 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -384.524938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.524938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.524938 (E_RNA) where: Base-Base interactions energy: -260.052 where: short stacking energy: -125.890 Base-Backbone interact. energy: -0.167 local terms energy: -124.305984 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 1.050000 Total energy: -348.753574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.753574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.758371 (E_RNA) where: Base-Base interactions energy: -232.361 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.383 local terms energy: -116.014405 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -30.652 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -363.131784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.131784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.181906 (E_RNA) where: Base-Base interactions energy: -240.491 where: short stacking energy: -108.369 Base-Backbone interact. energy: -0.322 local terms energy: -122.368713 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -309.211172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.211172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.475736 (E_RNA) where: Base-Base interactions energy: -207.014 where: short stacking energy: -90.711 Base-Backbone interact. energy: -0.432 local terms energy: -102.029422 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -323.040709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.040709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.168250 (E_RNA) where: Base-Base interactions energy: -217.910 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.035 local terms energy: -105.222769 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -277.916945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.916945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.092955 (E_RNA) where: Base-Base interactions energy: -183.155 where: short stacking energy: -81.792 Base-Backbone interact. energy: -0.260 local terms energy: -94.677802 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -24.549 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -281.541798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.541798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.644261 (E_RNA) where: Base-Base interactions energy: -184.503 where: short stacking energy: -81.157 Base-Backbone interact. energy: -0.923 local terms energy: -96.218286 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -254.744738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.744738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.991801 (E_RNA) where: Base-Base interactions energy: -170.420 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.195 local terms energy: -84.377572 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -15.057 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: 107 Temperature: 0.900000 Total energy: -406.954494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.954494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.980162 (E_RNA) where: Base-Base interactions energy: -277.540 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.511 local terms energy: -128.929488 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -36.176 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: 107 Temperature: 0.950000 Total energy: -395.569431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.569431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.599133 (E_RNA) where: Base-Base interactions energy: -266.779 where: short stacking energy: -124.522 Base-Backbone interact. energy: -0.758 local terms energy: -128.062793 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -371.562218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.562218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.628099 (E_RNA) where: Base-Base interactions energy: -253.059 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.107 local terms energy: -118.461947 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -35.699 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -379.047242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.047242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.112781 (E_RNA) where: Base-Base interactions energy: -254.961 where: short stacking energy: -126.214 Base-Backbone interact. energy: -0.352 local terms energy: -123.799729 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -336.443020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.443020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.513212 (E_RNA) where: Base-Base interactions energy: -231.424 where: short stacking energy: -114.411 Base-Backbone interact. energy: 0.154 local terms energy: -105.243386 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -26.617 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: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -312.364030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.364030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.423450 (E_RNA) where: Base-Base interactions energy: -211.413 where: short stacking energy: -96.998 Base-Backbone interact. energy: 0.271 local terms energy: -101.281905 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -22.272 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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -323.216921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.216921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.267675 (E_RNA) where: Base-Base interactions energy: -217.305 where: short stacking energy: -104.466 Base-Backbone interact. energy: 1.135 local terms energy: -107.097589 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -28.942 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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -309.506558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.506558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.667443 (E_RNA) where: Base-Base interactions energy: -200.368 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.060 local terms energy: -109.239918 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -268.483692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.483692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.495990 (E_RNA) where: Base-Base interactions energy: -171.905 where: short stacking energy: -90.093 Base-Backbone interact. energy: -0.010 local terms energy: -96.581271 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -17.726 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: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -267.324296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.324296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.707095 (E_RNA) where: Base-Base interactions energy: -176.163 where: short stacking energy: -82.936 Base-Backbone interact. energy: -0.340 local terms energy: -91.203309 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -18.684 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: 108 Temperature: 0.900000 Total energy: -408.718607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.718607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.806817 (E_RNA) where: Base-Base interactions energy: -266.734 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.402 local terms energy: -141.671100 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -410.811567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.811567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.975255 (E_RNA) where: Base-Base interactions energy: -276.942 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.662 local terms energy: -133.370709 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -387.634105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.634105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.763620 (E_RNA) where: Base-Base interactions energy: -271.888 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.295 local terms energy: -115.581137 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -385.077197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.387866 (E_RNA) where: Base-Base interactions energy: -264.473 where: short stacking energy: -122.640 Base-Backbone interact. energy: -1.337 local terms energy: -119.578426 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -375.958943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.958943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.018305 (E_RNA) where: Base-Base interactions energy: -254.829 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.182 local terms energy: -121.007045 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -328.345664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.345664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.505368 (E_RNA) where: Base-Base interactions energy: -225.147 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.178 local terms energy: -103.179870 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -319.912320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.912320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.023840 (E_RNA) where: Base-Base interactions energy: -216.831 where: short stacking energy: -107.719 Base-Backbone interact. energy: -1.098 local terms energy: -102.094211 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -28.432 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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -300.055421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.055421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.347734 (E_RNA) where: Base-Base interactions energy: -200.690 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.711 local terms energy: -98.946716 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -284.153869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.153869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.263289 (E_RNA) where: Base-Base interactions energy: -188.646 where: short stacking energy: -82.164 Base-Backbone interact. energy: -0.818 local terms energy: -94.799689 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -262.904425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.904425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.227473 (E_RNA) where: Base-Base interactions energy: -183.498 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.304 local terms energy: -79.426073 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -22.704 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: 109 Temperature: 0.900000 Total energy: -412.709130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.709130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.796604 (E_RNA) where: Base-Base interactions energy: -267.044 where: short stacking energy: -128.503 Base-Backbone interact. energy: -1.076 local terms energy: -144.677283 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -40.288 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -398.037031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.037031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.254152 (E_RNA) where: Base-Base interactions energy: -262.752 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.215 local terms energy: -135.287078 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -376.690521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.690521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.729456 (E_RNA) where: Base-Base interactions energy: -255.741 where: short stacking energy: -117.793 Base-Backbone interact. energy: -0.691 local terms energy: -120.297211 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -384.332579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.332579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.516278 (E_RNA) where: Base-Base interactions energy: -255.061 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.944 local terms energy: -128.511233 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -380.377106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.377106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.462379 (E_RNA) where: Base-Base interactions energy: -260.905 where: short stacking energy: -134.751 Base-Backbone interact. energy: -2.336 local terms energy: -117.221584 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -40.039 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -327.755792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.755792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.983800 (E_RNA) where: Base-Base interactions energy: -220.710 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.080 local terms energy: -107.194106 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -309.626637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.626637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.712006 (E_RNA) where: Base-Base interactions energy: -191.820 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.034 local terms energy: -117.857800 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -28.790 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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -334.844735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.844735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.868178 (E_RNA) where: Base-Base interactions energy: -218.146 where: short stacking energy: -96.509 Base-Backbone interact. energy: 0.095 local terms energy: -116.817709 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -27.549 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: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -286.076322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.076322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.384249 (E_RNA) where: Base-Base interactions energy: -181.658 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.059 local terms energy: -104.667307 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -259.582016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.582016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.880364 (E_RNA) where: Base-Base interactions energy: -171.241 where: short stacking energy: -85.008 Base-Backbone interact. energy: -0.095 local terms energy: -88.544942 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -404.387292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.387292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.397226 (E_RNA) where: Base-Base interactions energy: -268.955 where: short stacking energy: -128.810 Base-Backbone interact. energy: -1.756 local terms energy: -133.685790 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -35.812 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: 110 Temperature: 0.950000 Total energy: -408.845984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.845984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.862276 (E_RNA) where: Base-Base interactions energy: -277.842 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.639 local terms energy: -130.381062 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -38.733 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: 110 Temperature: 1.000000 Total energy: -393.205309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.205309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.273174 (E_RNA) where: Base-Base interactions energy: -267.905 where: short stacking energy: -126.506 Base-Backbone interact. energy: -0.532 local terms energy: -124.835561 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -40.158 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -361.755540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.755540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.990179 (E_RNA) where: Base-Base interactions energy: -240.332 where: short stacking energy: -120.497 Base-Backbone interact. energy: -0.058 local terms energy: -121.600245 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -379.741540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.741540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.879676 (E_RNA) where: Base-Base interactions energy: -262.403 where: short stacking energy: -127.058 Base-Backbone interact. energy: -0.454 local terms energy: -117.022324 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -376.601296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.601296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.601296 (E_RNA) where: Base-Base interactions energy: -262.558 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.307 local terms energy: -113.736528 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: -0.000 (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: 110 Temperature: 1.200000 Total energy: -350.564458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.564458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.697386 (E_RNA) where: Base-Base interactions energy: -248.144 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.058 local terms energy: -102.495854 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -297.787782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.787782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.838675 (E_RNA) where: Base-Base interactions energy: -212.472 where: short stacking energy: -93.616 Base-Backbone interact. energy: -0.373 local terms energy: -84.993139 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -16.723 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: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -279.019644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.019644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.132566 (E_RNA) where: Base-Base interactions energy: -190.067 where: short stacking energy: -88.025 Base-Backbone interact. energy: 0.020 local terms energy: -89.085816 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -24.772 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: 110 Temperature: 1.350000 Total energy: -262.998763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.998763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.091537 (E_RNA) where: Base-Base interactions energy: -170.932 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.140 local terms energy: -92.019482 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -17.008 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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -408.893115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.893115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.065817 (E_RNA) where: Base-Base interactions energy: -275.019 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.035 local terms energy: -134.011775 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -402.309421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.309421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.461349 (E_RNA) where: Base-Base interactions energy: -265.830 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.806 local terms energy: -135.824598 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -397.379308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.379308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.416503 (E_RNA) where: Base-Base interactions energy: -268.336 where: short stacking energy: -120.779 Base-Backbone interact. energy: -1.840 local terms energy: -127.240337 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -36.440 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: 111 Temperature: 1.050000 Total energy: -386.344154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.344154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476214 (E_RNA) where: Base-Base interactions energy: -263.451 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.659 local terms energy: -122.366748 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -36.331 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -368.659675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.659675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.703265 (E_RNA) where: Base-Base interactions energy: -247.007 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.179 local terms energy: -121.517460 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -32.833 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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -321.325553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.325553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.614091 (E_RNA) where: Base-Base interactions energy: -210.085 where: short stacking energy: -103.292 Base-Backbone interact. energy: -0.113 local terms energy: -111.416077 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -322.646930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.646930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.779818 (E_RNA) where: Base-Base interactions energy: -215.444 where: short stacking energy: -102.912 Base-Backbone interact. energy: -0.691 local terms energy: -106.645294 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -25.856 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: 111 Temperature: 1.250000 Total energy: -281.800427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.800427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.868515 (E_RNA) where: Base-Base interactions energy: -180.772 where: short stacking energy: -85.599 Base-Backbone interact. energy: -1.531 local terms energy: -99.565228 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -21.113 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: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -291.624985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.624985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.714731 (E_RNA) where: Base-Base interactions energy: -184.071 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.621 local terms energy: -107.022920 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -25.712 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -257.934730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.934730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.144254 (E_RNA) where: Base-Base interactions energy: -162.982 where: short stacking energy: -75.422 Base-Backbone interact. energy: -0.002 local terms energy: -95.159891 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -414.154374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.154374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.316614 (E_RNA) where: Base-Base interactions energy: -275.813 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.855 local terms energy: -137.648287 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -385.774206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.774206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.803994 (E_RNA) where: Base-Base interactions energy: -259.624 where: short stacking energy: -121.236 Base-Backbone interact. energy: 0.488 local terms energy: -126.668160 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -33.278 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: 112 Temperature: 1.000000 Total energy: -388.329078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.329078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.358951 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.156 local terms energy: -128.316378 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -390.008880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.008880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.063436 (E_RNA) where: Base-Base interactions energy: -264.391 where: short stacking energy: -131.871 Base-Backbone interact. energy: -0.042 local terms energy: -125.630284 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -38.225 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: 112 Temperature: 1.100000 Total energy: -367.034336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.034336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.034336 (E_RNA) where: Base-Base interactions energy: -246.574 where: short stacking energy: -124.491 Base-Backbone interact. energy: -0.300 local terms energy: -120.160702 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -34.489 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: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -329.943372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.959701 (E_RNA) where: Base-Base interactions energy: -218.841 where: short stacking energy: -101.387 Base-Backbone interact. energy: -0.376 local terms energy: -110.743227 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -31.865 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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -296.976833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.976833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.274662 (E_RNA) where: Base-Base interactions energy: -197.083 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.135 local terms energy: -100.056699 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -21.339 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: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -276.317212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.317212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.355842 (E_RNA) where: Base-Base interactions energy: -171.974 where: short stacking energy: -82.195 Base-Backbone interact. energy: -0.457 local terms energy: -103.924886 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -268.303166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.303166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.380865 (E_RNA) where: Base-Base interactions energy: -171.423 where: short stacking energy: -89.884 Base-Backbone interact. energy: 0.143 local terms energy: -97.100436 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -16.193 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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -266.285923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.285923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.423826 (E_RNA) where: Base-Base interactions energy: -167.938 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.753 local terms energy: -97.733347 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -412.579186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.579186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.688448 (E_RNA) where: Base-Base interactions energy: -274.636 where: short stacking energy: -129.905 Base-Backbone interact. energy: 0.581 local terms energy: -138.634098 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -38.879 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: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -401.555238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.555238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.613383 (E_RNA) where: Base-Base interactions energy: -272.269 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.695 local terms energy: -128.649143 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -39.015 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -372.697486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.697486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.837262 (E_RNA) where: Base-Base interactions energy: -243.371 where: short stacking energy: -108.606 Base-Backbone interact. energy: -2.054 local terms energy: -127.411853 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -366.121903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.121903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.325139 (E_RNA) where: Base-Base interactions energy: -246.166 where: short stacking energy: -110.948 Base-Backbone interact. energy: -0.100 local terms energy: -120.059140 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -366.186572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.186572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.228947 (E_RNA) where: Base-Base interactions energy: -250.527 where: short stacking energy: -113.414 Base-Backbone interact. energy: -0.604 local terms energy: -115.098219 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -35.256 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -320.256399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.256399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.561077 (E_RNA) where: Base-Base interactions energy: -214.147 where: short stacking energy: -97.273 Base-Backbone interact. energy: -0.549 local terms energy: -105.865044 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -320.031641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.031641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.034561 (E_RNA) where: Base-Base interactions energy: -212.002 where: short stacking energy: -108.901 Base-Backbone interact. energy: -0.126 local terms energy: -107.906489 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -269.638480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.638480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.649311 (E_RNA) where: Base-Base interactions energy: -181.136 where: short stacking energy: -82.695 Base-Backbone interact. energy: -0.189 local terms energy: -88.323706 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -281.400330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.400330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.521762 (E_RNA) where: Base-Base interactions energy: -187.135 where: short stacking energy: -100.723 Base-Backbone interact. energy: -0.080 local terms energy: -94.306889 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -270.020616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.020616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.159213 (E_RNA) where: Base-Base interactions energy: -165.031 where: short stacking energy: -73.885 Base-Backbone interact. energy: 0.437 local terms energy: -105.565368 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -418.935587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.935587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.091104 (E_RNA) where: Base-Base interactions energy: -284.276 where: short stacking energy: -136.691 Base-Backbone interact. energy: -0.518 local terms energy: -134.297091 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -397.329520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.329520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.374893 (E_RNA) where: Base-Base interactions energy: -262.232 where: short stacking energy: -129.141 Base-Backbone interact. energy: -0.015 local terms energy: -135.128252 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -391.725299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.725299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.909174 (E_RNA) where: Base-Base interactions energy: -266.675 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.901 local terms energy: -124.332241 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -391.266248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.266248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.266248 (E_RNA) where: Base-Base interactions energy: -260.640 where: short stacking energy: -123.171 Base-Backbone interact. energy: 0.545 local terms energy: -131.170697 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -364.577173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.577173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.852991 (E_RNA) where: Base-Base interactions energy: -241.509 where: short stacking energy: -109.247 Base-Backbone interact. energy: -1.448 local terms energy: -121.895915 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -345.140064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.140064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.331072 (E_RNA) where: Base-Base interactions energy: -238.932 where: short stacking energy: -109.756 Base-Backbone interact. energy: -0.606 local terms energy: -105.792875 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -279.269830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.269830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.397204 (E_RNA) where: Base-Base interactions energy: -184.447 where: short stacking energy: -89.752 Base-Backbone interact. energy: -0.303 local terms energy: -94.647086 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -16.951 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -275.244804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.244804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.287966 (E_RNA) where: Base-Base interactions energy: -171.970 where: short stacking energy: -86.322 Base-Backbone interact. energy: -0.084 local terms energy: -103.233499 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -18.031 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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -270.276611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.276611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.404973 (E_RNA) where: Base-Base interactions energy: -180.008 where: short stacking energy: -91.335 Base-Backbone interact. energy: 1.960 local terms energy: -92.357276 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -21.324 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -257.306120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.306120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.480149 (E_RNA) where: Base-Base interactions energy: -175.276 where: short stacking energy: -86.718 Base-Backbone interact. energy: -0.170 local terms energy: -82.033937 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -15.972 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: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -409.795690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.795690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.836076 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -135.179 Base-Backbone interact. energy: -0.709 local terms energy: -133.203483 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -393.864304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.864304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.882620 (E_RNA) where: Base-Base interactions energy: -270.068 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.436 local terms energy: -123.378377 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -404.427632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.427632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.427632 (E_RNA) where: Base-Base interactions energy: -264.258 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.132 local terms energy: -140.037298 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -391.753094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.753094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.809240 (E_RNA) where: Base-Base interactions energy: -262.698 where: short stacking energy: -127.042 Base-Backbone interact. energy: -1.584 local terms energy: -127.527305 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -40.357 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -374.510577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.510577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.527201 (E_RNA) where: Base-Base interactions energy: -258.097 where: short stacking energy: -112.798 Base-Backbone interact. energy: -1.356 local terms energy: -115.074088 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -32.243 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: 115 Temperature: 1.150000 Total energy: -350.696318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.696318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.729817 (E_RNA) where: Base-Base interactions energy: -235.483 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.426 local terms energy: -114.821348 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -296.707458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.707458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.941696 (E_RNA) where: Base-Base interactions energy: -190.050 where: short stacking energy: -98.513 Base-Backbone interact. energy: -0.334 local terms energy: -106.557420 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -28.642 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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -287.241079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.241079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.369221 (E_RNA) where: Base-Base interactions energy: -190.875 where: short stacking energy: -87.406 Base-Backbone interact. energy: -0.376 local terms energy: -96.118269 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -23.282 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: 115 Temperature: 1.300000 Total energy: -295.152943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.152943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.355692 (E_RNA) where: Base-Base interactions energy: -199.748 where: short stacking energy: -97.054 Base-Backbone interact. energy: -0.062 local terms energy: -95.544988 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -24.213 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -278.231252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.231252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.465794 (E_RNA) where: Base-Base interactions energy: -178.180 where: short stacking energy: -84.201 Base-Backbone interact. energy: 0.002 local terms energy: -100.287671 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -22.761 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: 116 Temperature: 0.900000 Total energy: -406.919611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.919611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.974691 (E_RNA) where: Base-Base interactions energy: -272.615 where: short stacking energy: -124.022 Base-Backbone interact. energy: -0.284 local terms energy: -134.076381 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -39.613 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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -396.888002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.888002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.913384 (E_RNA) where: Base-Base interactions energy: -264.835 where: short stacking energy: -128.312 Base-Backbone interact. energy: 0.084 local terms energy: -132.162267 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -34.109 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -402.029472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.029472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.256617 (E_RNA) where: Base-Base interactions energy: -277.771 where: short stacking energy: -139.453 Base-Backbone interact. energy: -0.112 local terms energy: -124.373607 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -382.794605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.794605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.919543 (E_RNA) where: Base-Base interactions energy: -261.427 where: short stacking energy: -127.617 Base-Backbone interact. energy: -1.154 local terms energy: -120.338507 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -39.209 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -382.191750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.191750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.273073 (E_RNA) where: Base-Base interactions energy: -256.835 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.230 local terms energy: -125.208099 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -38.068 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -317.212980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.212980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.226040 (E_RNA) where: Base-Base interactions energy: -207.586 where: short stacking energy: -95.072 Base-Backbone interact. energy: -0.184 local terms energy: -109.456584 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -28.966 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -320.363974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.363974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.363974 (E_RNA) where: Base-Base interactions energy: -203.744 where: short stacking energy: -91.812 Base-Backbone interact. energy: -1.351 local terms energy: -115.269145 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -278.700002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.700002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.935606 (E_RNA) where: Base-Base interactions energy: -168.029 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.104 local terms energy: -110.802181 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -285.264949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.264949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.326031 (E_RNA) where: Base-Base interactions energy: -186.081 where: short stacking energy: -89.300 Base-Backbone interact. energy: -0.078 local terms energy: -99.167123 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -21.865 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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -270.637024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.637024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.905484 (E_RNA) where: Base-Base interactions energy: -174.205 where: short stacking energy: -86.219 Base-Backbone interact. energy: -0.855 local terms energy: -95.845117 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -25.494 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: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -407.055281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.055281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.108748 (E_RNA) where: Base-Base interactions energy: -275.152 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.582 local terms energy: -131.375070 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -39.251 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: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -403.716386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.716386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.811667 (E_RNA) where: Base-Base interactions energy: -271.173 where: short stacking energy: -128.980 Base-Backbone interact. energy: -0.662 local terms energy: -131.976634 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -380.886475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.886475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.925172 (E_RNA) where: Base-Base interactions energy: -256.916 where: short stacking energy: -129.442 Base-Backbone interact. energy: 0.071 local terms energy: -124.080232 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -36.921 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -388.297215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.297215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.487558 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -126.670 Base-Backbone interact. energy: -1.731 local terms energy: -120.639868 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -32.448 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -379.292885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.292885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.370398 (E_RNA) where: Base-Base interactions energy: -254.549 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.219 local terms energy: -124.603121 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -326.013751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.013751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.134281 (E_RNA) where: Base-Base interactions energy: -214.168 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.329 local terms energy: -111.637516 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -337.328587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.328587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.470337 (E_RNA) where: Base-Base interactions energy: -222.252 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.188 local terms energy: -115.030035 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -23.141 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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -312.262064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.262064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.488958 (E_RNA) where: Base-Base interactions energy: -214.686 where: short stacking energy: -98.710 Base-Backbone interact. energy: 1.101 local terms energy: -98.904136 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -24.004 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: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -255.065752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.065752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.300107 (E_RNA) where: Base-Base interactions energy: -162.158 where: short stacking energy: -74.746 Base-Backbone interact. energy: 0.458 local terms energy: -93.600094 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -17.896 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: 117 Temperature: 1.350000 Total energy: -264.681428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.681428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.767169 (E_RNA) where: Base-Base interactions energy: -177.323 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.064 local terms energy: -87.380049 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -403.925100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.925100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.932443 (E_RNA) where: Base-Base interactions energy: -269.438 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.375 local terms energy: -134.119454 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -398.796132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.796132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.830058 (E_RNA) where: Base-Base interactions energy: -262.634 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.194 local terms energy: -136.002281 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -390.181809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.181809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.416999 (E_RNA) where: Base-Base interactions energy: -259.315 where: short stacking energy: -126.634 Base-Backbone interact. energy: -0.322 local terms energy: -130.779592 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -351.402057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.402057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.578349 (E_RNA) where: Base-Base interactions energy: -246.290 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.444 local terms energy: -104.844156 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -351.555426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.555426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.678550 (E_RNA) where: Base-Base interactions energy: -241.176 where: short stacking energy: -120.101 Base-Backbone interact. energy: -1.026 local terms energy: -109.476225 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -32.487 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -379.780480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.780480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.838798 (E_RNA) where: Base-Base interactions energy: -251.404 where: short stacking energy: -125.680 Base-Backbone interact. energy: -1.075 local terms energy: -127.360123 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -36.219 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -346.369905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.369905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.494335 (E_RNA) where: Base-Base interactions energy: -239.082 where: short stacking energy: -110.506 Base-Backbone interact. energy: -0.693 local terms energy: -106.719757 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -29.872 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -318.875780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.875780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.107855 (E_RNA) where: Base-Base interactions energy: -219.728 where: short stacking energy: -99.316 Base-Backbone interact. energy: 0.033 local terms energy: -99.411945 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -247.127183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.127183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.135163 (E_RNA) where: Base-Base interactions energy: -167.151 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.424 local terms energy: -79.560410 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -11.138 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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -250.789152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.789152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.789152 (E_RNA) where: Base-Base interactions energy: -156.150 where: short stacking energy: -74.306 Base-Backbone interact. energy: 0.147 local terms energy: -94.786889 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: -0.000 (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: 119 Temperature: 0.900000 Total energy: -408.809002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.809002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.833939 (E_RNA) where: Base-Base interactions energy: -274.768 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.017 local terms energy: -134.048754 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.290 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: 119 Temperature: 0.950000 Total energy: -408.285749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.285749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.293054 (E_RNA) where: Base-Base interactions energy: -272.415 where: short stacking energy: -137.020 Base-Backbone interact. energy: -1.279 local terms energy: -134.598514 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -40.547 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -399.402445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.402445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.464711 (E_RNA) where: Base-Base interactions energy: -271.887 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.320 local terms energy: -127.258045 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -36.944 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -371.668585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.668585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.671095 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.406 local terms energy: -119.564861 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -32.699 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: 119 Temperature: 1.100000 Total energy: -358.462264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.462264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.675017 (E_RNA) where: Base-Base interactions energy: -247.909 where: short stacking energy: -111.170 Base-Backbone interact. energy: 0.833 local terms energy: -111.599192 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -28.629 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: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -346.290902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.290902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.378981 (E_RNA) where: Base-Base interactions energy: -237.963 where: short stacking energy: -96.377 Base-Backbone interact. energy: -0.326 local terms energy: -108.089912 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -28.607 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -343.653971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.653971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.965535 (E_RNA) where: Base-Base interactions energy: -227.754 where: short stacking energy: -117.756 Base-Backbone interact. energy: -0.615 local terms energy: -115.596700 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -328.627226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.627226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.872795 (E_RNA) where: Base-Base interactions energy: -218.635 where: short stacking energy: -102.981 Base-Backbone interact. energy: -0.216 local terms energy: -110.021555 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -31.006 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -260.900224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.900224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.057538 (E_RNA) where: Base-Base interactions energy: -171.180 where: short stacking energy: -84.412 Base-Backbone interact. energy: -0.246 local terms energy: -89.631173 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -16.620 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: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -260.044891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.044891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.048695 (E_RNA) where: Base-Base interactions energy: -163.094 where: short stacking energy: -69.325 Base-Backbone interact. energy: -0.510 local terms energy: -96.444525 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -17.989 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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -418.193113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.193113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.198524 (E_RNA) where: Base-Base interactions energy: -278.168 where: short stacking energy: -127.308 Base-Backbone interact. energy: -1.219 local terms energy: -138.811558 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -39.829 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: 120 Temperature: 0.950000 Total energy: -406.455355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.455355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.491631 (E_RNA) where: Base-Base interactions energy: -269.353 where: short stacking energy: -130.665 Base-Backbone interact. energy: -0.048 local terms energy: -137.089806 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -372.775877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.775877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.829258 (E_RNA) where: Base-Base interactions energy: -252.844 where: short stacking energy: -130.171 Base-Backbone interact. energy: -0.125 local terms energy: -119.860360 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -396.304415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.304415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.304909 (E_RNA) where: Base-Base interactions energy: -269.812 where: short stacking energy: -129.275 Base-Backbone interact. energy: -0.024 local terms energy: -126.469364 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -369.347883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.347883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.530468 (E_RNA) where: Base-Base interactions energy: -249.438 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.596 local terms energy: -119.496604 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -38.555 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -350.371682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.371682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.406658 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -108.503 Base-Backbone interact. energy: -0.094 local terms energy: -117.664078 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -335.018908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.018908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.078331 (E_RNA) where: Base-Base interactions energy: -230.365 where: short stacking energy: -102.761 Base-Backbone interact. energy: -0.012 local terms energy: -104.700792 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -29.153 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: 120 Temperature: 1.250000 Total energy: -296.718518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.718518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.718518 (E_RNA) where: Base-Base interactions energy: -203.529 where: short stacking energy: -92.387 Base-Backbone interact. energy: -0.488 local terms energy: -92.701436 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -255.382648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.382648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.733296 (E_RNA) where: Base-Base interactions energy: -170.133 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.153 local terms energy: -85.447439 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -256.799409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.799409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.892885 (E_RNA) where: Base-Base interactions energy: -167.999 where: short stacking energy: -80.533 Base-Backbone interact. energy: -0.042 local terms energy: -88.851840 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -21.924 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -407.182576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.182576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.422909 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.012 local terms energy: -137.225972 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -39.565 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: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -398.524838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.524838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.582384 (E_RNA) where: Base-Base interactions energy: -273.265 where: short stacking energy: -134.083 Base-Backbone interact. energy: -0.114 local terms energy: -125.203453 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -36.275 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: 121 Temperature: 1.000000 Total energy: -366.185131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.185131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.290775 (E_RNA) where: Base-Base interactions energy: -248.239 where: short stacking energy: -113.986 Base-Backbone interact. energy: 3.706 local terms energy: -121.757501 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -33.754 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -361.423648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.423648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.533971 (E_RNA) where: Base-Base interactions energy: -250.892 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.627 local terms energy: -110.015506 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -373.207441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.207441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.267110 (E_RNA) where: Base-Base interactions energy: -251.101 where: short stacking energy: -118.951 Base-Backbone interact. energy: 0.559 local terms energy: -122.724804 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -36.077 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: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -348.259810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.259810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.348354 (E_RNA) where: Base-Base interactions energy: -236.044 where: short stacking energy: -123.025 Base-Backbone interact. energy: 0.955 local terms energy: -113.259504 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -31.100 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -329.257894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.257894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.440830 (E_RNA) where: Base-Base interactions energy: -230.366 where: short stacking energy: -107.907 Base-Backbone interact. energy: 1.522 local terms energy: -100.596957 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -30.066 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -300.023353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.023353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.055282 (E_RNA) where: Base-Base interactions energy: -200.717 where: short stacking energy: -91.926 Base-Backbone interact. energy: 0.713 local terms energy: -100.051792 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -28.075 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -270.879335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.879335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.975242 (E_RNA) where: Base-Base interactions energy: -185.645 where: short stacking energy: -92.361 Base-Backbone interact. energy: 0.719 local terms energy: -86.049424 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -22.293 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: 121 Temperature: 1.350000 Total energy: -255.302753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.302753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.613151 (E_RNA) where: Base-Base interactions energy: -172.884 where: short stacking energy: -87.626 Base-Backbone interact. energy: -0.164 local terms energy: -82.564638 where: bonds (distance) C4'-P energy: -9.461 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -401.432241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.432241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.444607 (E_RNA) where: Base-Base interactions energy: -273.359 where: short stacking energy: -130.946 Base-Backbone interact. energy: -0.281 local terms energy: -127.804914 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -37.741 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: 122 Temperature: 0.950000 Total energy: -401.822901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.822901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.832694 (E_RNA) where: Base-Base interactions energy: -275.819 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.472 local terms energy: -125.541375 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -38.267 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -360.977268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.977268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.070961 (E_RNA) where: Base-Base interactions energy: -235.876 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.107 local terms energy: -125.088269 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -32.008 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -374.396850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.396850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.396850 (E_RNA) where: Base-Base interactions energy: -253.596 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.008 local terms energy: -120.792461 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -33.137 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -376.993822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.993822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.216377 (E_RNA) where: Base-Base interactions energy: -252.291 where: short stacking energy: -113.890 Base-Backbone interact. energy: -0.681 local terms energy: -124.244277 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -348.479391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.479391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.730461 (E_RNA) where: Base-Base interactions energy: -233.701 where: short stacking energy: -119.458 Base-Backbone interact. energy: -0.013 local terms energy: -115.017004 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -278.723475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.723475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.870559 (E_RNA) where: Base-Base interactions energy: -187.536 where: short stacking energy: -89.135 Base-Backbone interact. energy: -0.414 local terms energy: -90.920689 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -304.483385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.483385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.510722 (E_RNA) where: Base-Base interactions energy: -197.387 where: short stacking energy: -89.372 Base-Backbone interact. energy: -0.217 local terms energy: -106.906652 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -23.398 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: 122 Temperature: 1.300000 Total energy: -277.118800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.118800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.184419 (E_RNA) where: Base-Base interactions energy: -176.219 where: short stacking energy: -85.014 Base-Backbone interact. energy: -0.276 local terms energy: -100.689401 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -21.847 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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -268.376863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.376863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.453219 (E_RNA) where: Base-Base interactions energy: -169.559 where: short stacking energy: -76.368 Base-Backbone interact. energy: -0.651 local terms energy: -98.243753 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -21.477 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -405.338621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.338621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.340880 (E_RNA) where: Base-Base interactions energy: -275.835 where: short stacking energy: -131.942 Base-Backbone interact. energy: -1.130 local terms energy: -128.375316 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -369.123379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.123379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.245091 (E_RNA) where: Base-Base interactions energy: -252.727 where: short stacking energy: -117.718 Base-Backbone interact. energy: -0.600 local terms energy: -115.918257 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -31.239 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -403.000599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.000599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.143862 (E_RNA) where: Base-Base interactions energy: -267.431 where: short stacking energy: -123.251 Base-Backbone interact. energy: -0.081 local terms energy: -135.632050 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -367.301899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.301899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.305899 (E_RNA) where: Base-Base interactions energy: -247.311 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.166 local terms energy: -119.829130 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -29.889 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -362.637143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.637143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.671402 (E_RNA) where: Base-Base interactions energy: -243.656 where: short stacking energy: -118.270 Base-Backbone interact. energy: -1.257 local terms energy: -117.759048 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -357.354636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.354636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.409419 (E_RNA) where: Base-Base interactions energy: -248.483 where: short stacking energy: -119.966 Base-Backbone interact. energy: 0.033 local terms energy: -108.959817 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -32.789 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -283.218855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.218855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.327596 (E_RNA) where: Base-Base interactions energy: -186.496 where: short stacking energy: -74.927 Base-Backbone interact. energy: -1.763 local terms energy: -95.068269 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -19.073 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: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -314.041384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.041384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.186809 (E_RNA) where: Base-Base interactions energy: -206.660 where: short stacking energy: -95.218 Base-Backbone interact. energy: -1.183 local terms energy: -106.344145 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -30.224 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: 123 Temperature: 1.300000 Total energy: -266.513383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.513383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.726503 (E_RNA) where: Base-Base interactions energy: -178.037 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.223 local terms energy: -88.466001 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -9.781 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -23.713 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -268.650763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.650763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.871938 (E_RNA) where: Base-Base interactions energy: -173.230 where: short stacking energy: -81.629 Base-Backbone interact. energy: -1.212 local terms energy: -94.430190 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -19.413 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: 124 Temperature: 0.900000 Total energy: -410.340298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.340298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.346881 (E_RNA) where: Base-Base interactions energy: -278.865 where: short stacking energy: -137.410 Base-Backbone interact. energy: -0.631 local terms energy: -130.850593 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -379.221676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.221676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.255901 (E_RNA) where: Base-Base interactions energy: -256.038 where: short stacking energy: -122.234 Base-Backbone interact. energy: -0.083 local terms energy: -123.135665 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -32.272 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: 124 Temperature: 1.000000 Total energy: -401.936010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.936010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.938599 (E_RNA) where: Base-Base interactions energy: -265.992 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.003 local terms energy: -135.943350 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -385.181892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.181892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.181892 (E_RNA) where: Base-Base interactions energy: -261.260 where: short stacking energy: -118.807 Base-Backbone interact. energy: -0.058 local terms energy: -123.863669 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.137 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -372.554902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.554902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.666328 (E_RNA) where: Base-Base interactions energy: -249.068 where: short stacking energy: -116.984 Base-Backbone interact. energy: -1.461 local terms energy: -122.137169 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -336.950343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.950343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.993450 (E_RNA) where: Base-Base interactions energy: -220.883 where: short stacking energy: -102.530 Base-Backbone interact. energy: -0.576 local terms energy: -115.534414 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -32.262 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: 124 Temperature: 1.200000 Total energy: -349.963652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.963652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.162884 (E_RNA) where: Base-Base interactions energy: -235.734 where: short stacking energy: -111.382 Base-Backbone interact. energy: -0.022 local terms energy: -114.406069 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -33.394 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -307.363392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.363392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.684784 (E_RNA) where: Base-Base interactions energy: -210.203 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.387 local terms energy: -97.094887 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -277.048779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.048779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.048779 (E_RNA) where: Base-Base interactions energy: -180.512 where: short stacking energy: -86.435 Base-Backbone interact. energy: -0.342 local terms energy: -96.193928 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -263.546498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.546498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.852852 (E_RNA) where: Base-Base interactions energy: -175.029 where: short stacking energy: -84.872 Base-Backbone interact. energy: -0.268 local terms energy: -88.555815 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -18.942 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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -395.181876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.181876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.272498 (E_RNA) where: Base-Base interactions energy: -259.671 where: short stacking energy: -132.651 Base-Backbone interact. energy: -0.791 local terms energy: -134.809739 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -38.780 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: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -383.691501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.691501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.749106 (E_RNA) where: Base-Base interactions energy: -266.587 where: short stacking energy: -128.109 Base-Backbone interact. energy: 1.240 local terms energy: -118.402523 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -386.686207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.686207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.811645 (E_RNA) where: Base-Base interactions energy: -264.300 where: short stacking energy: -125.987 Base-Backbone interact. energy: -0.532 local terms energy: -121.979861 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -39.220 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -358.752302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.752302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.763186 (E_RNA) where: Base-Base interactions energy: -232.396 where: short stacking energy: -111.461 Base-Backbone interact. energy: 0.090 local terms energy: -126.457245 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -348.756571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.756571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.916112 (E_RNA) where: Base-Base interactions energy: -235.240 where: short stacking energy: -105.721 Base-Backbone interact. energy: 0.473 local terms energy: -114.148958 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -32.048 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: 125 Temperature: 1.150000 Total energy: -365.907803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.907803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.911521 (E_RNA) where: Base-Base interactions energy: -240.802 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.594 local terms energy: -124.515983 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -35.912 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -325.068517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.068517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.226884 (E_RNA) where: Base-Base interactions energy: -215.196 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.238 local terms energy: -109.792349 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -284.689508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.689508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.861983 (E_RNA) where: Base-Base interactions energy: -183.643 where: short stacking energy: -90.349 Base-Backbone interact. energy: -1.013 local terms energy: -100.206294 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -22.359 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: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -290.143267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.143267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.250534 (E_RNA) where: Base-Base interactions energy: -192.280 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.030 local terms energy: -97.940912 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -255.744687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.744687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.878295 (E_RNA) where: Base-Base interactions energy: -157.309 where: short stacking energy: -75.560 Base-Backbone interact. energy: -0.432 local terms energy: -98.137543 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -12.536 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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -418.377826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.377826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.388030 (E_RNA) where: Base-Base interactions energy: -277.761 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.694 local terms energy: -139.932765 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -371.922109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.922109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.245962 (E_RNA) where: Base-Base interactions energy: -250.809 where: short stacking energy: -119.164 Base-Backbone interact. energy: -1.173 local terms energy: -120.263912 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -33.630 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -385.913539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.913539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.945266 (E_RNA) where: Base-Base interactions energy: -258.575 where: short stacking energy: -120.533 Base-Backbone interact. energy: -0.418 local terms energy: -126.952907 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -32.077 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: 126 Temperature: 1.050000 Total energy: -352.527943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.527943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.542373 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -117.611 Base-Backbone interact. energy: 0.803 local terms energy: -114.772756 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -348.226722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.226722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.297530 (E_RNA) where: Base-Base interactions energy: -236.817 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.160 local terms energy: -111.320204 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -32.024 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -358.972609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.972609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.114806 (E_RNA) where: Base-Base interactions energy: -244.243 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.756 local terms energy: -114.116264 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -35.470 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -331.362927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.362927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.478413 (E_RNA) where: Base-Base interactions energy: -222.164 where: short stacking energy: -103.565 Base-Backbone interact. energy: -0.082 local terms energy: -109.232115 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -300.940322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.940322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.102401 (E_RNA) where: Base-Base interactions energy: -199.926 where: short stacking energy: -94.360 Base-Backbone interact. energy: -0.268 local terms energy: -100.908317 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -22.925 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -298.975680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.975680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.127441 (E_RNA) where: Base-Base interactions energy: -202.574 where: short stacking energy: -93.306 Base-Backbone interact. energy: -0.976 local terms energy: -95.576905 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -28.219 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: 126 Temperature: 1.350000 Total energy: -266.747592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.747592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.885694 (E_RNA) where: Base-Base interactions energy: -169.454 where: short stacking energy: -80.455 Base-Backbone interact. energy: -0.438 local terms energy: -96.993585 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -407.407413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.407413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.461026 (E_RNA) where: Base-Base interactions energy: -277.492 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.465 local terms energy: -129.503936 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -41.590 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -379.289368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.289368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.298041 (E_RNA) where: Base-Base interactions energy: -260.593 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.524 local terms energy: -118.181345 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -34.549 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: 127 Temperature: 1.000000 Total energy: -365.781235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.781235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.834073 (E_RNA) where: Base-Base interactions energy: -242.061 where: short stacking energy: -119.540 Base-Backbone interact. energy: -0.292 local terms energy: -123.480636 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -386.655484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.655484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.688284 (E_RNA) where: Base-Base interactions energy: -269.937 where: short stacking energy: -126.776 Base-Backbone interact. energy: -0.000 local terms energy: -116.750484 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -34.627 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: 127 Temperature: 1.100000 Total energy: -357.965875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.965875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.004610 (E_RNA) where: Base-Base interactions energy: -234.876 where: short stacking energy: -114.696 Base-Backbone interact. energy: -1.031 local terms energy: -122.097948 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -30.399 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: 127 Temperature: 1.150000 Total energy: -340.305977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.305977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.373777 (E_RNA) where: Base-Base interactions energy: -227.259 where: short stacking energy: -106.909 Base-Backbone interact. energy: -0.066 local terms energy: -113.048605 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -337.757478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.757478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.782413 (E_RNA) where: Base-Base interactions energy: -228.657 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.974 local terms energy: -108.151420 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -299.136109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.136109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.336531 (E_RNA) where: Base-Base interactions energy: -194.453 where: short stacking energy: -94.623 Base-Backbone interact. energy: -0.374 local terms energy: -104.509503 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -25.543 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: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -297.541390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.541390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.590786 (E_RNA) where: Base-Base interactions energy: -205.524 where: short stacking energy: -93.893 Base-Backbone interact. energy: -0.381 local terms energy: -91.685933 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -277.888411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.888411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.915281 (E_RNA) where: Base-Base interactions energy: -179.504 where: short stacking energy: -94.128 Base-Backbone interact. energy: -0.810 local terms energy: -97.601155 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -20.880 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: 128 Temperature: 0.900000 Total energy: -398.454775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.454775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.492766 (E_RNA) where: Base-Base interactions energy: -264.019 where: short stacking energy: -127.852 Base-Backbone interact. energy: -0.790 local terms energy: -133.683692 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -383.078383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.078383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.087717 (E_RNA) where: Base-Base interactions energy: -259.245 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.038 local terms energy: -123.805130 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -31.853 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: 128 Temperature: 1.000000 Total energy: -382.624703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.624703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.630618 (E_RNA) where: Base-Base interactions energy: -250.629 where: short stacking energy: -123.199 Base-Backbone interact. energy: -0.416 local terms energy: -131.585485 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -35.604 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: 128 Temperature: 1.050000 Total energy: -357.049088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.049088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.081165 (E_RNA) where: Base-Base interactions energy: -236.762 where: short stacking energy: -113.176 Base-Backbone interact. energy: -0.372 local terms energy: -119.946906 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -31.111 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -366.498716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.498716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.583333 (E_RNA) where: Base-Base interactions energy: -254.206 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.439 local terms energy: -111.938045 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -39.028 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: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -333.018631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.018631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.050427 (E_RNA) where: Base-Base interactions energy: -224.291 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.212 local terms energy: -108.547811 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -309.266464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.266464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.430093 (E_RNA) where: Base-Base interactions energy: -206.640 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.747 local terms energy: -102.042549 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -15.363 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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -328.586579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.586579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.059811 (E_RNA) where: Base-Base interactions energy: -223.872 where: short stacking energy: -111.152 Base-Backbone interact. energy: -1.039 local terms energy: -104.148917 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -278.094510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.094510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.187110 (E_RNA) where: Base-Base interactions energy: -188.345 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.392 local terms energy: -89.449468 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -16.167 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -271.121017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.121017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.225099 (E_RNA) where: Base-Base interactions energy: -177.988 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.468 local terms energy: -92.769511 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -17.729 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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -400.484880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.484880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.501589 (E_RNA) where: Base-Base interactions energy: -263.322 where: short stacking energy: -125.099 Base-Backbone interact. energy: -0.036 local terms energy: -137.143562 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -396.620303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.620303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.866747 (E_RNA) where: Base-Base interactions energy: -270.318 where: short stacking energy: -134.526 Base-Backbone interact. energy: -1.644 local terms energy: -124.904386 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -371.851863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.851863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.885575 (E_RNA) where: Base-Base interactions energy: -241.935 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.343 local terms energy: -129.608409 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -32.479 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -374.581603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.581603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655223 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -127.604 Base-Backbone interact. energy: -0.437 local terms energy: -114.752340 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -350.879259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.879259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.880621 (E_RNA) where: Base-Base interactions energy: -231.191 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.371 local terms energy: -119.319016 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -30.389 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -353.679638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.679638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.733448 (E_RNA) where: Base-Base interactions energy: -234.983 where: short stacking energy: -99.520 Base-Backbone interact. energy: -1.120 local terms energy: -117.630668 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -30.186 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: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -316.936764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.936764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.217577 (E_RNA) where: Base-Base interactions energy: -193.233 where: short stacking energy: -95.343 Base-Backbone interact. energy: -0.430 local terms energy: -123.555188 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -299.944018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.944018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.155521 (E_RNA) where: Base-Base interactions energy: -194.324 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.201 local terms energy: -105.630155 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -294.272522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.272522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.418154 (E_RNA) where: Base-Base interactions energy: -190.536 where: short stacking energy: -95.067 Base-Backbone interact. energy: -1.244 local terms energy: -102.638622 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -274.098238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.098238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.282539 (E_RNA) where: Base-Base interactions energy: -171.837 where: short stacking energy: -88.268 Base-Backbone interact. energy: -0.081 local terms energy: -102.363747 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -20.050 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -407.357574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.357574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.416706 (E_RNA) where: Base-Base interactions energy: -268.625 where: short stacking energy: -126.672 Base-Backbone interact. energy: -0.439 local terms energy: -138.352080 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -385.584849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.584849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.712911 (E_RNA) where: Base-Base interactions energy: -264.412 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.434 local terms energy: -120.866425 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -381.862026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.862026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.962885 (E_RNA) where: Base-Base interactions energy: -248.449 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.295 local terms energy: -133.218388 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -35.263 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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -364.007686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.007686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.034009 (E_RNA) where: Base-Base interactions energy: -249.408 where: short stacking energy: -120.549 Base-Backbone interact. energy: -0.258 local terms energy: -114.368309 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -358.592301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.592301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.640963 (E_RNA) where: Base-Base interactions energy: -238.927 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.045 local terms energy: -119.668614 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -343.193014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.193014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.585746 (E_RNA) where: Base-Base interactions energy: -233.913 where: short stacking energy: -114.960 Base-Backbone interact. energy: -0.004 local terms energy: -109.669128 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -313.739643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.739643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.035927 (E_RNA) where: Base-Base interactions energy: -223.738 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.683 local terms energy: -89.615163 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -289.645887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.645887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.709332 (E_RNA) where: Base-Base interactions energy: -193.595 where: short stacking energy: -97.922 Base-Backbone interact. energy: -0.135 local terms energy: -95.979221 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -23.883 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: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -265.942305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.942305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.957966 (E_RNA) where: Base-Base interactions energy: -182.267 where: short stacking energy: -74.042 Base-Backbone interact. energy: -0.478 local terms energy: -83.212202 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -15.528 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -271.092943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.092943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.372124 (E_RNA) where: Base-Base interactions energy: -184.961 where: short stacking energy: -87.869 Base-Backbone interact. energy: 0.183 local terms energy: -86.594985 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -407.853729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.853729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.886453 (E_RNA) where: Base-Base interactions energy: -278.231 where: short stacking energy: -136.022 Base-Backbone interact. energy: -0.092 local terms energy: -129.563814 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -36.592 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -402.135324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.135324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.340082 (E_RNA) where: Base-Base interactions energy: -267.083 where: short stacking energy: -129.742 Base-Backbone interact. energy: -0.218 local terms energy: -135.039164 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -388.153374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.153374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.264626 (E_RNA) where: Base-Base interactions energy: -262.283 where: short stacking energy: -125.917 Base-Backbone interact. energy: -1.426 local terms energy: -124.555826 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -39.016 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -390.124862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.124862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182264 (E_RNA) where: Base-Base interactions energy: -262.698 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.116 local terms energy: -127.368275 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -36.089 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -352.542776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.542776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.667573 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -110.350 Base-Backbone interact. energy: 0.120 local terms energy: -115.732559 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -30.851 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -316.510042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.510042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.610147 (E_RNA) where: Base-Base interactions energy: -200.823 where: short stacking energy: -98.775 Base-Backbone interact. energy: -0.003 local terms energy: -115.783483 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -28.288 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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -339.114815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.114815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.462788 (E_RNA) where: Base-Base interactions energy: -226.847 where: short stacking energy: -102.643 Base-Backbone interact. energy: -0.061 local terms energy: -112.554478 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -300.217114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.217114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.266397 (E_RNA) where: Base-Base interactions energy: -196.735 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.021 local terms energy: -103.510026 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -292.909748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.909748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.072059 (E_RNA) where: Base-Base interactions energy: -188.405 where: short stacking energy: -83.695 Base-Backbone interact. energy: 2.034 local terms energy: -106.700661 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -20.330 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -274.454103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.454103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.478969 (E_RNA) where: Base-Base interactions energy: -192.861 where: short stacking energy: -88.020 Base-Backbone interact. energy: -0.525 local terms energy: -81.093142 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -15.272 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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -405.390442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.390442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.390442 (E_RNA) where: Base-Base interactions energy: -268.455 where: short stacking energy: -128.202 Base-Backbone interact. energy: -0.297 local terms energy: -136.637916 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -393.855600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.855600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.104818 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -121.035 Base-Backbone interact. energy: -2.432 local terms energy: -126.675547 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -396.701788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.701788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.713894 (E_RNA) where: Base-Base interactions energy: -271.212 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.071 local terms energy: -125.430793 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -39.364 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -384.193287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.193287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.341302 (E_RNA) where: Base-Base interactions energy: -262.230 where: short stacking energy: -121.463 Base-Backbone interact. energy: -1.713 local terms energy: -120.398271 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -37.495 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -343.765668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.765668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.957579 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -117.408 Base-Backbone interact. energy: -0.934 local terms energy: -109.837479 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -26.810 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: 132 Temperature: 1.150000 Total energy: -331.329948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.329948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.567003 (E_RNA) where: Base-Base interactions energy: -211.861 where: short stacking energy: -105.810 Base-Backbone interact. energy: -1.040 local terms energy: -118.665674 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -330.118698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.118698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.255775 (E_RNA) where: Base-Base interactions energy: -223.866 where: short stacking energy: -105.311 Base-Backbone interact. energy: -0.253 local terms energy: -106.136290 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -27.550 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: 132 Temperature: 1.250000 Total energy: -276.013763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.013763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.364219 (E_RNA) where: Base-Base interactions energy: -185.057 where: short stacking energy: -86.421 Base-Backbone interact. energy: -0.422 local terms energy: -90.885616 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -17.092 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -266.902911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.902911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.119690 (E_RNA) where: Base-Base interactions energy: -177.315 where: short stacking energy: -81.778 Base-Backbone interact. energy: -0.107 local terms energy: -89.697823 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -307.413307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.413307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.487930 (E_RNA) where: Base-Base interactions energy: -202.948 where: short stacking energy: -95.282 Base-Backbone interact. energy: -0.061 local terms energy: -104.478647 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -25.377 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -410.068225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.068225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.229701 (E_RNA) where: Base-Base interactions energy: -267.720 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.377 local terms energy: -142.132762 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -397.658695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.658695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.661019 (E_RNA) where: Base-Base interactions energy: -264.389 where: short stacking energy: -128.050 Base-Backbone interact. energy: -0.482 local terms energy: -132.790108 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -37.448 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -390.997822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.997822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.061798 (E_RNA) where: Base-Base interactions energy: -267.179 where: short stacking energy: -120.261 Base-Backbone interact. energy: -1.010 local terms energy: -122.872244 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -37.416 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: 133 Temperature: 1.050000 Total energy: -396.165125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.165125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.396004 (E_RNA) where: Base-Base interactions energy: -266.954 where: short stacking energy: -133.185 Base-Backbone interact. energy: -0.504 local terms energy: -128.937994 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -385.491551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.491551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.542596 (E_RNA) where: Base-Base interactions energy: -254.608 where: short stacking energy: -117.027 Base-Backbone interact. energy: -1.740 local terms energy: -129.193642 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -337.729745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.729745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.822767 (E_RNA) where: Base-Base interactions energy: -222.623 where: short stacking energy: -114.671 Base-Backbone interact. energy: -0.527 local terms energy: -114.673516 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -29.729 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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -321.768432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.768432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.790996 (E_RNA) where: Base-Base interactions energy: -215.411 where: short stacking energy: -88.922 Base-Backbone interact. energy: -0.101 local terms energy: -106.279159 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -23.525 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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -280.298095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.298095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.483274 (E_RNA) where: Base-Base interactions energy: -172.789 where: short stacking energy: -87.952 Base-Backbone interact. energy: -0.352 local terms energy: -107.342196 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -283.957399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.957399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.101898 (E_RNA) where: Base-Base interactions energy: -187.337 where: short stacking energy: -91.356 Base-Backbone interact. energy: -1.527 local terms energy: -95.238280 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -17.829 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: 133 Temperature: 1.350000 Total energy: -273.509621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.509621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.551245 (E_RNA) where: Base-Base interactions energy: -187.905 where: short stacking energy: -88.998 Base-Backbone interact. energy: -0.318 local terms energy: -85.328120 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -7.103 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -407.675283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.675283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.702888 (E_RNA) where: Base-Base interactions energy: -272.539 where: short stacking energy: -132.649 Base-Backbone interact. energy: -0.342 local terms energy: -134.821594 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -393.036839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.036839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.046334 (E_RNA) where: Base-Base interactions energy: -265.338 where: short stacking energy: -129.598 Base-Backbone interact. energy: -0.685 local terms energy: -127.023603 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -37.848 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: 134 Temperature: 1.000000 Total energy: -380.468491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.468491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.493427 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.095 local terms energy: -121.553191 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -37.528 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -391.116912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.116912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.158786 (E_RNA) where: Base-Base interactions energy: -253.776 where: short stacking energy: -119.101 Base-Backbone interact. energy: -0.028 local terms energy: -137.354838 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -37.969 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -356.893799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.893799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.926914 (E_RNA) where: Base-Base interactions energy: -249.410 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.027 local terms energy: -107.490149 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -29.369 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -348.115776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.115776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.154779 (E_RNA) where: Base-Base interactions energy: -240.509 where: short stacking energy: -106.908 Base-Backbone interact. energy: -0.155 local terms energy: -107.490755 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -31.870 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -332.035228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.035228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042877 (E_RNA) where: Base-Base interactions energy: -223.948 where: short stacking energy: -104.137 Base-Backbone interact. energy: -0.227 local terms energy: -107.868460 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -28.339 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -311.533537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.533537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.686753 (E_RNA) where: Base-Base interactions energy: -205.482 where: short stacking energy: -90.762 Base-Backbone interact. energy: -0.285 local terms energy: -105.919475 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -23.827 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -304.855084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.855084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.905893 (E_RNA) where: Base-Base interactions energy: -203.905 where: short stacking energy: -83.479 Base-Backbone interact. energy: -0.989 local terms energy: -100.011988 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -259.787273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.787273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.273942 (E_RNA) where: Base-Base interactions energy: -160.328 where: short stacking energy: -70.241 Base-Backbone interact. energy: -0.434 local terms energy: -99.512343 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -409.074796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.074796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.152195 (E_RNA) where: Base-Base interactions energy: -272.048 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.616 local terms energy: -136.488760 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -40.338 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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -395.114388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.114388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.222148 (E_RNA) where: Base-Base interactions energy: -264.826 where: short stacking energy: -130.751 Base-Backbone interact. energy: -0.123 local terms energy: -130.273932 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -39.700 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: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -386.804486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.804486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.948376 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -126.923 Base-Backbone interact. energy: -0.071 local terms energy: -124.114013 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -360.897954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.897954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.001173 (E_RNA) where: Base-Base interactions energy: -237.923 where: short stacking energy: -115.836 Base-Backbone interact. energy: -1.507 local terms energy: -121.570476 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -381.746958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.746958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.753159 (E_RNA) where: Base-Base interactions energy: -256.676 where: short stacking energy: -123.379 Base-Backbone interact. energy: -0.840 local terms energy: -124.237762 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -36.736 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -394.304326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.304326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.516479 (E_RNA) where: Base-Base interactions energy: -262.642 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.033 local terms energy: -131.840865 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -352.526168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.526168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.632911 (E_RNA) where: Base-Base interactions energy: -232.265 where: short stacking energy: -103.605 Base-Backbone interact. energy: -0.248 local terms energy: -120.120268 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -28.490 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: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -309.279128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.279128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.455814 (E_RNA) where: Base-Base interactions energy: -204.393 where: short stacking energy: -102.145 Base-Backbone interact. energy: -0.113 local terms energy: -104.949650 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -28.318 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -285.524605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.524605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.524605 (E_RNA) where: Base-Base interactions energy: -196.206 where: short stacking energy: -97.630 Base-Backbone interact. energy: -0.609 local terms energy: -88.709469 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -287.069751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.069751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.244683 (E_RNA) where: Base-Base interactions energy: -176.539 where: short stacking energy: -89.702 Base-Backbone interact. energy: -0.180 local terms energy: -110.526031 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -409.007123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.007123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.011165 (E_RNA) where: Base-Base interactions energy: -266.432 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.043 local terms energy: -142.536329 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -39.049 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: 136 Temperature: 0.950000 Total energy: -385.995507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.995507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.004358 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -127.066 Base-Backbone interact. energy: -0.007 local terms energy: -127.550515 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -31.837 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -389.838188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.838188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.979692 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.249 local terms energy: -130.527870 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -38.612 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -362.581766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.581766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.629659 (E_RNA) where: Base-Base interactions energy: -247.785 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.061 local terms energy: -114.783570 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -35.451 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -374.044224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.044224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.435269 (E_RNA) where: Base-Base interactions energy: -251.572 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.373 local terms energy: -122.490335 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -361.039626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.039626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.052279 (E_RNA) where: Base-Base interactions energy: -242.666 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.123 local terms energy: -118.263799 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -34.952 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: 136 Temperature: 1.200000 Total energy: -307.690085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.690085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.750293 (E_RNA) where: Base-Base interactions energy: -201.463 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.387 local terms energy: -105.901104 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -311.171848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.171848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.198035 (E_RNA) where: Base-Base interactions energy: -208.743 where: short stacking energy: -92.532 Base-Backbone interact. energy: 0.442 local terms energy: -102.897235 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -24.100 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -259.789507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.789507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.204800 (E_RNA) where: Base-Base interactions energy: -176.117 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.384 local terms energy: -83.703883 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -19.500 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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -297.521411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.521411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.697062 (E_RNA) where: Base-Base interactions energy: -195.887 where: short stacking energy: -92.553 Base-Backbone interact. energy: -1.411 local terms energy: -100.398701 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -404.309248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.309248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.318644 (E_RNA) where: Base-Base interactions energy: -278.539 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.651 local terms energy: -125.128662 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -34.070 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -395.586291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.586291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.689168 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.011 local terms energy: -133.501223 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -38.869 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -382.152152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.152152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.194842 (E_RNA) where: Base-Base interactions energy: -252.588 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.157 local terms energy: -129.450080 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -33.751 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: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -380.954057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.954057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.083825 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.175 local terms energy: -122.356067 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -35.344 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: 137 Temperature: 1.100000 Total energy: -359.924127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.924127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.966453 (E_RNA) where: Base-Base interactions energy: -240.714 where: short stacking energy: -112.046 Base-Backbone interact. energy: -0.180 local terms energy: -119.072664 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -33.895 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -347.338257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.338257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.416051 (E_RNA) where: Base-Base interactions energy: -248.111 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.117 local terms energy: -99.187294 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -24.646 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -327.442327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.442327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.637442 (E_RNA) where: Base-Base interactions energy: -216.221 where: short stacking energy: -98.302 Base-Backbone interact. energy: -1.621 local terms energy: -109.796022 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -29.536 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: 137 Temperature: 1.250000 Total energy: -309.548266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.548266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.747295 (E_RNA) where: Base-Base interactions energy: -202.492 where: short stacking energy: -95.488 Base-Backbone interact. energy: 0.652 local terms energy: -107.907447 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -266.332138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.332138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.585463 (E_RNA) where: Base-Base interactions energy: -171.526 where: short stacking energy: -82.928 Base-Backbone interact. energy: -0.207 local terms energy: -94.852661 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -276.954046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.954046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.096841 (E_RNA) where: Base-Base interactions energy: -175.081 where: short stacking energy: -85.784 Base-Backbone interact. energy: -0.476 local terms energy: -101.540451 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -23.681 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -402.533937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.533937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.581725 (E_RNA) where: Base-Base interactions energy: -272.697 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.007 local terms energy: -129.876899 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -37.680 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: 138 Temperature: 0.950000 Total energy: -402.003930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.003930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.049718 (E_RNA) where: Base-Base interactions energy: -271.726 where: short stacking energy: -122.648 Base-Backbone interact. energy: 0.211 local terms energy: -130.534310 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -37.193 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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -376.783485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.783485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.846972 (E_RNA) where: Base-Base interactions energy: -251.608 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.187 local terms energy: -125.052554 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -36.631 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -375.640650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.640650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.834779 (E_RNA) where: Base-Base interactions energy: -255.004 where: short stacking energy: -120.491 Base-Backbone interact. energy: -0.309 local terms energy: -120.521470 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -351.260839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.260839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.432281 (E_RNA) where: Base-Base interactions energy: -233.359 where: short stacking energy: -106.179 Base-Backbone interact. energy: -0.103 local terms energy: -117.970513 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -349.288992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.288992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.618249 (E_RNA) where: Base-Base interactions energy: -244.792 where: short stacking energy: -111.677 Base-Backbone interact. energy: -1.409 local terms energy: -103.417004 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -31.600 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: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -311.290466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.290466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.334151 (E_RNA) where: Base-Base interactions energy: -204.280 where: short stacking energy: -95.742 Base-Backbone interact. energy: -0.133 local terms energy: -106.921703 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -296.913748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.913748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.988548 (E_RNA) where: Base-Base interactions energy: -192.841 where: short stacking energy: -91.146 Base-Backbone interact. energy: -0.051 local terms energy: -104.096494 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -23.265 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: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -262.198169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.198169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.333490 (E_RNA) where: Base-Base interactions energy: -173.622 where: short stacking energy: -93.520 Base-Backbone interact. energy: -0.419 local terms energy: -88.292347 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -22.466 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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -253.436824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.436824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.551241 (E_RNA) where: Base-Base interactions energy: -173.647 where: short stacking energy: -69.713 Base-Backbone interact. energy: -0.748 local terms energy: -79.156145 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -14.651 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: 139 Temperature: 0.900000 Total energy: -411.716070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.716070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.765260 (E_RNA) where: Base-Base interactions energy: -276.127 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.013 local terms energy: -135.625642 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -37.890 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: 139 Temperature: 0.950000 Total energy: -409.056444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.056444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.140617 (E_RNA) where: Base-Base interactions energy: -272.709 where: short stacking energy: -131.062 Base-Backbone interact. energy: -0.126 local terms energy: -136.305242 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -393.481911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.481911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.598665 (E_RNA) where: Base-Base interactions energy: -269.063 where: short stacking energy: -122.640 Base-Backbone interact. energy: -0.233 local terms energy: -124.302699 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -376.367955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.367955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.755761 (E_RNA) where: Base-Base interactions energy: -251.580 where: short stacking energy: -116.007 Base-Backbone interact. energy: -0.477 local terms energy: -124.699013 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -352.277340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.277340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.482546 (E_RNA) where: Base-Base interactions energy: -220.440 where: short stacking energy: -115.132 Base-Backbone interact. energy: -0.270 local terms energy: -131.772015 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -34.051 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -364.905065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.905065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.048109 (E_RNA) where: Base-Base interactions energy: -243.997 where: short stacking energy: -117.192 Base-Backbone interact. energy: -0.298 local terms energy: -120.753826 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -35.374 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -278.162019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.162019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.333381 (E_RNA) where: Base-Base interactions energy: -175.071 where: short stacking energy: -74.740 Base-Backbone interact. energy: 0.068 local terms energy: -103.330350 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -16.750 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: 139 Temperature: 1.250000 Total energy: -307.438153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.438153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.750611 (E_RNA) where: Base-Base interactions energy: -206.345 where: short stacking energy: -89.937 Base-Backbone interact. energy: 0.999 local terms energy: -102.404010 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -287.757713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.757713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.882455 (E_RNA) where: Base-Base interactions energy: -193.902 where: short stacking energy: -100.017 Base-Backbone interact. energy: -0.095 local terms energy: -93.885982 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -15.990 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -256.138156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.138156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.317803 (E_RNA) where: Base-Base interactions energy: -165.875 where: short stacking energy: -72.337 Base-Backbone interact. energy: -0.846 local terms energy: -89.597171 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -12.642 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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -412.740415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.740415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.769784 (E_RNA) where: Base-Base interactions energy: -275.538 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.047 local terms energy: -137.184799 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -34.600 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -392.484084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.484084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.682793 (E_RNA) where: Base-Base interactions energy: -267.107 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.008 local terms energy: -125.567786 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -392.581728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.581728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.605021 (E_RNA) where: Base-Base interactions energy: -269.879 where: short stacking energy: -129.089 Base-Backbone interact. energy: -0.497 local terms energy: -122.228120 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -400.772066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.772066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.823124 (E_RNA) where: Base-Base interactions energy: -262.885 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.019 local terms energy: -137.918908 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -38.329 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: 140 Temperature: 1.100000 Total energy: -335.337425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.337425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.561730 (E_RNA) where: Base-Base interactions energy: -216.545 where: short stacking energy: -105.161 Base-Backbone interact. energy: -0.630 local terms energy: -118.386918 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -330.749136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.749136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.776726 (E_RNA) where: Base-Base interactions energy: -223.648 where: short stacking energy: -109.349 Base-Backbone interact. energy: 1.348 local terms energy: -108.476272 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -25.828 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: 140 Temperature: 1.200000 Total energy: -298.004056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.004056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.063296 (E_RNA) where: Base-Base interactions energy: -193.214 where: short stacking energy: -92.935 Base-Backbone interact. energy: -1.483 local terms energy: -103.365915 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -288.688920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.688920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.755723 (E_RNA) where: Base-Base interactions energy: -187.500 where: short stacking energy: -89.503 Base-Backbone interact. energy: -0.841 local terms energy: -100.415213 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -305.637390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.637390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.203649 (E_RNA) where: Base-Base interactions energy: -204.909 where: short stacking energy: -100.076 Base-Backbone interact. energy: 0.306 local terms energy: -101.600688 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -248.325903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.325903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.405391 (E_RNA) where: Base-Base interactions energy: -153.783 where: short stacking energy: -66.928 Base-Backbone interact. energy: -0.297 local terms energy: -94.325656 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -12.470 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -408.998690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.998690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.998690 (E_RNA) where: Base-Base interactions energy: -280.638 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.330 local terms energy: -128.030517 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -387.264622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.264622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.278929 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -127.497 Base-Backbone interact. energy: -1.861 local terms energy: -122.655008 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -32.457 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: 141 Temperature: 1.000000 Total energy: -390.525556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.525556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.720422 (E_RNA) where: Base-Base interactions energy: -265.377 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.241 local terms energy: -125.102389 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -370.072589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.072589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.087209 (E_RNA) where: Base-Base interactions energy: -259.238 where: short stacking energy: -122.375 Base-Backbone interact. energy: -0.046 local terms energy: -110.803784 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -31.809 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -353.858659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.858659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.038890 (E_RNA) where: Base-Base interactions energy: -234.675 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.309 local terms energy: -119.054503 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -323.787329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.787329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.787329 (E_RNA) where: Base-Base interactions energy: -214.942 where: short stacking energy: -112.916 Base-Backbone interact. energy: -0.323 local terms energy: -108.522766 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -287.381197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.381197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.662133 (E_RNA) where: Base-Base interactions energy: -196.780 where: short stacking energy: -87.515 Base-Backbone interact. energy: -0.666 local terms energy: -90.216387 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -311.129179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.129179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.156553 (E_RNA) where: Base-Base interactions energy: -201.754 where: short stacking energy: -96.384 Base-Backbone interact. energy: 0.100 local terms energy: -109.503200 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -263.795653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.795653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.861978 (E_RNA) where: Base-Base interactions energy: -171.281 where: short stacking energy: -80.330 Base-Backbone interact. energy: -0.060 local terms energy: -92.520446 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -20.984 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -252.294205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.294205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.455749 (E_RNA) where: Base-Base interactions energy: -162.391 where: short stacking energy: -75.612 Base-Backbone interact. energy: -0.374 local terms energy: -89.691099 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -17.907 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -403.586376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.586376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.631555 (E_RNA) where: Base-Base interactions energy: -264.044 where: short stacking energy: -128.100 Base-Backbone interact. energy: -0.056 local terms energy: -139.531767 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -394.690025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.690025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.781839 (E_RNA) where: Base-Base interactions energy: -272.266 where: short stacking energy: -126.447 Base-Backbone interact. energy: -0.036 local terms energy: -122.479659 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -34.673 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -400.664336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.664336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.711353 (E_RNA) where: Base-Base interactions energy: -266.363 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.305 local terms energy: -134.043284 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -380.739833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.739833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.762743 (E_RNA) where: Base-Base interactions energy: -251.406 where: short stacking energy: -122.837 Base-Backbone interact. energy: -0.015 local terms energy: -129.342166 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -348.470753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.470753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.598990 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -115.711 Base-Backbone interact. energy: -1.377 local terms energy: -110.264850 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -339.860630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.860630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.964990 (E_RNA) where: Base-Base interactions energy: -223.567 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.523 local terms energy: -115.875055 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -31.750 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: 142 Temperature: 1.200000 Total energy: -317.580390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.580390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.698818 (E_RNA) where: Base-Base interactions energy: -210.865 where: short stacking energy: -104.138 Base-Backbone interact. energy: -0.457 local terms energy: -106.377388 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -27.660 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -325.606337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.606337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.156536 (E_RNA) where: Base-Base interactions energy: -220.444 where: short stacking energy: -103.197 Base-Backbone interact. energy: -0.065 local terms energy: -105.648243 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -25.571 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -276.850259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.850259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.931082 (E_RNA) where: Base-Base interactions energy: -177.948 where: short stacking energy: -81.879 Base-Backbone interact. energy: 0.779 local terms energy: -99.762063 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -17.682 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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -256.029558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.029558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.145709 (E_RNA) where: Base-Base interactions energy: -170.214 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.215 local terms energy: -85.716795 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -21.893 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -394.246976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.246976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.290575 (E_RNA) where: Base-Base interactions energy: -265.241 where: short stacking energy: -126.711 Base-Backbone interact. energy: -2.222 local terms energy: -126.827363 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -408.699790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.699790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.777449 (E_RNA) where: Base-Base interactions energy: -274.217 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.826 local terms energy: -133.734885 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -41.597 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: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -395.726840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.726840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.731016 (E_RNA) where: Base-Base interactions energy: -271.048 where: short stacking energy: -132.741 Base-Backbone interact. energy: -2.182 local terms energy: -122.501337 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -37.140 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: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -379.404826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.404826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.464598 (E_RNA) where: Base-Base interactions energy: -254.265 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.002 local terms energy: -125.197147 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -346.463289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.463289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.546975 (E_RNA) where: Base-Base interactions energy: -234.470 where: short stacking energy: -104.952 Base-Backbone interact. energy: -0.244 local terms energy: -111.832888 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -336.818406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.818406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.966727 (E_RNA) where: Base-Base interactions energy: -224.312 where: short stacking energy: -100.826 Base-Backbone interact. energy: 0.016 local terms energy: -112.670854 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -305.018599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.018599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.137825 (E_RNA) where: Base-Base interactions energy: -203.881 where: short stacking energy: -105.735 Base-Backbone interact. energy: -0.100 local terms energy: -101.156607 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -25.845 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -349.620464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.665732 (E_RNA) where: Base-Base interactions energy: -239.218 where: short stacking energy: -104.933 Base-Backbone interact. energy: 1.567 local terms energy: -112.015089 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -265.476790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.476790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.539261 (E_RNA) where: Base-Base interactions energy: -166.200 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.380 local terms energy: -98.958750 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -277.445367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.445367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.446387 (E_RNA) where: Base-Base interactions energy: -171.062 where: short stacking energy: -80.743 Base-Backbone interact. energy: 0.713 local terms energy: -107.097290 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -416.295477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.295477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.442590 (E_RNA) where: Base-Base interactions energy: -280.363 where: short stacking energy: -138.936 Base-Backbone interact. energy: -0.860 local terms energy: -135.218802 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -40.623 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -389.004852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.004852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.132368 (E_RNA) where: Base-Base interactions energy: -260.769 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.219 local terms energy: -128.144573 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -390.990020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.990020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.990020 (E_RNA) where: Base-Base interactions energy: -256.384 where: short stacking energy: -119.427 Base-Backbone interact. energy: -0.643 local terms energy: -133.962432 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.050000 Total energy: -389.997090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.997090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.997090 (E_RNA) where: Base-Base interactions energy: -266.050 where: short stacking energy: -124.865 Base-Backbone interact. energy: -0.396 local terms energy: -123.550727 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.100000 Total energy: -377.586937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.586937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.635551 (E_RNA) where: Base-Base interactions energy: -269.466 where: short stacking energy: -133.361 Base-Backbone interact. energy: -0.217 local terms energy: -107.952960 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -34.590 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -342.684164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.684164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.750241 (E_RNA) where: Base-Base interactions energy: -237.711 where: short stacking energy: -122.955 Base-Backbone interact. energy: 3.611 local terms energy: -108.650728 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -35.281 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -347.808075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.808075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.989734 (E_RNA) where: Base-Base interactions energy: -226.735 where: short stacking energy: -105.174 Base-Backbone interact. energy: -1.382 local terms energy: -119.873308 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -311.154689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.154689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.185636 (E_RNA) where: Base-Base interactions energy: -202.935 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.133 local terms energy: -108.117290 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -24.934 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -281.676617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.676617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.143882 (E_RNA) where: Base-Base interactions energy: -179.212 where: short stacking energy: -89.674 Base-Backbone interact. energy: -0.373 local terms energy: -102.559195 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -264.331003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.331003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.573423 (E_RNA) where: Base-Base interactions energy: -173.739 where: short stacking energy: -87.095 Base-Backbone interact. energy: -1.203 local terms energy: -89.631364 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -410.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.198124 (E_RNA) where: Base-Base interactions energy: -287.872 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.676 local terms energy: -121.649450 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -39.288 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -401.462932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.462932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.569016 (E_RNA) where: Base-Base interactions energy: -268.034 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.670 local terms energy: -132.865413 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -380.694033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.694033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.713053 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.235 local terms energy: -131.388398 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -371.829923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.829923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.937090 (E_RNA) where: Base-Base interactions energy: -250.480 where: short stacking energy: -106.705 Base-Backbone interact. energy: -0.572 local terms energy: -120.884808 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -380.850036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.850036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.994362 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -122.145 Base-Backbone interact. energy: 0.360 local terms energy: -126.653714 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -366.960593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.960593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.003770 (E_RNA) where: Base-Base interactions energy: -246.059 where: short stacking energy: -120.201 Base-Backbone interact. energy: -0.465 local terms energy: -120.478845 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -37.946 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: 145 Temperature: 1.200000 Total energy: -365.245661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.245661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.370581 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -116.414 Base-Backbone interact. energy: -0.542 local terms energy: -119.144381 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -298.161864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.161864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.366238 (E_RNA) where: Base-Base interactions energy: -198.233 where: short stacking energy: -108.156 Base-Backbone interact. energy: -0.608 local terms energy: -99.524811 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -299.278660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.278660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.699032 (E_RNA) where: Base-Base interactions energy: -193.881 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.533 local terms energy: -105.284783 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -265.482733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.482733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.510837 (E_RNA) where: Base-Base interactions energy: -175.434 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.187 local terms energy: -89.889132 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -17.140 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: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -396.930021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.930021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.055555 (E_RNA) where: Base-Base interactions energy: -265.259 where: short stacking energy: -127.043 Base-Backbone interact. energy: -0.271 local terms energy: -131.525450 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -399.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.052073 (E_RNA) where: Base-Base interactions energy: -265.751 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.024 local terms energy: -134.277234 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -389.864333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.864333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.014990 (E_RNA) where: Base-Base interactions energy: -263.628 where: short stacking energy: -122.020 Base-Backbone interact. energy: -0.036 local terms energy: -126.350812 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -367.285231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.285231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.285231 (E_RNA) where: Base-Base interactions energy: -241.691 where: short stacking energy: -117.562 Base-Backbone interact. energy: -1.112 local terms energy: -124.482322 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -34.683 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: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -354.570348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.570348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.570348 (E_RNA) where: Base-Base interactions energy: -238.065 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.677 local terms energy: -115.828093 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.150000 Total energy: -361.251379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.251379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.415597 (E_RNA) where: Base-Base interactions energy: -249.830 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.721 local terms energy: -110.864100 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -344.435473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.435473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.510730 (E_RNA) where: Base-Base interactions energy: -230.330 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.940 local terms energy: -113.241167 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -32.994 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -291.123445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.123445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.317530 (E_RNA) where: Base-Base interactions energy: -183.544 where: short stacking energy: -90.028 Base-Backbone interact. energy: -1.084 local terms energy: -106.689570 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -290.356359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.356359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.422382 (E_RNA) where: Base-Base interactions energy: -179.440 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.220 local terms energy: -110.763186 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -16.156 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: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -229.375813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.375813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.185833 (E_RNA) where: Base-Base interactions energy: -153.414 where: short stacking energy: -75.469 Base-Backbone interact. energy: -0.030 local terms energy: -76.742180 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -402.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.422355 (E_RNA) where: Base-Base interactions energy: -272.900 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.015 local terms energy: -129.506767 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -398.211150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.211150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.296723 (E_RNA) where: Base-Base interactions energy: -268.073 where: short stacking energy: -132.866 Base-Backbone interact. energy: -0.506 local terms energy: -129.718668 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -389.573322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.573322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.625335 (E_RNA) where: Base-Base interactions energy: -261.766 where: short stacking energy: -123.551 Base-Backbone interact. energy: -1.362 local terms energy: -126.497513 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -354.554617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.554617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.587334 (E_RNA) where: Base-Base interactions energy: -235.158 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.097 local terms energy: -119.332147 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -31.246 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -350.745036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.745036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.749874 (E_RNA) where: Base-Base interactions energy: -230.372 where: short stacking energy: -105.772 Base-Backbone interact. energy: -0.102 local terms energy: -120.275756 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -330.922021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.922021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.109310 (E_RNA) where: Base-Base interactions energy: -217.898 where: short stacking energy: -108.202 Base-Backbone interact. energy: -0.985 local terms energy: -112.226016 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -29.150 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: 147 Temperature: 1.200000 Total energy: -330.383004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.383004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.460562 (E_RNA) where: Base-Base interactions energy: -224.079 where: short stacking energy: -93.816 Base-Backbone interact. energy: -0.127 local terms energy: -106.254833 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -298.625819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.625819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.708388 (E_RNA) where: Base-Base interactions energy: -187.679 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.436 local terms energy: -110.593030 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -25.438 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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -299.935852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.935852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.033859 (E_RNA) where: Base-Base interactions energy: -194.359 where: short stacking energy: -92.150 Base-Backbone interact. energy: -1.438 local terms energy: -104.237114 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -242.568647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.568647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.601965 (E_RNA) where: Base-Base interactions energy: -154.263 where: short stacking energy: -74.843 Base-Backbone interact. energy: -0.188 local terms energy: -88.150666 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -16.633 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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -402.888759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.888759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.943969 (E_RNA) where: Base-Base interactions energy: -267.771 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.904 local terms energy: -134.268797 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -403.457914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.457914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.496682 (E_RNA) where: Base-Base interactions energy: -269.531 where: short stacking energy: -127.116 Base-Backbone interact. energy: -0.929 local terms energy: -133.035921 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -38.844 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -379.479129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.479129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.481928 (E_RNA) where: Base-Base interactions energy: -254.042 where: short stacking energy: -123.519 Base-Backbone interact. energy: -0.884 local terms energy: -124.556229 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -362.137834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.137834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.171686 (E_RNA) where: Base-Base interactions energy: -243.864 where: short stacking energy: -119.683 Base-Backbone interact. energy: 1.276 local terms energy: -119.583665 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -351.623373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.623373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.760433 (E_RNA) where: Base-Base interactions energy: -227.792 where: short stacking energy: -103.555 Base-Backbone interact. energy: -0.687 local terms energy: -123.281189 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -30.146 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: 148 Temperature: 1.150000 Total energy: -364.130591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.130591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.574737 (E_RNA) where: Base-Base interactions energy: -246.413 where: short stacking energy: -116.020 Base-Backbone interact. energy: -2.868 local terms energy: -115.293612 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -301.285175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.285175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.404099 (E_RNA) where: Base-Base interactions energy: -191.893 where: short stacking energy: -101.573 Base-Backbone interact. energy: 0.017 local terms energy: -109.528707 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -25.837 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -313.918526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.918526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.293719 (E_RNA) where: Base-Base interactions energy: -207.308 where: short stacking energy: -96.175 Base-Backbone interact. energy: -0.014 local terms energy: -106.971413 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -27.214 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -272.067752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.067752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.072144 (E_RNA) where: Base-Base interactions energy: -178.389 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.315 local terms energy: -93.367658 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -17.558 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: 148 Temperature: 1.350000 Total energy: -283.567923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.567923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.705254 (E_RNA) where: Base-Base interactions energy: -187.033 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.902 local terms energy: -95.770542 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -19.544 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: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -400.845913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.845913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.886501 (E_RNA) where: Base-Base interactions energy: -270.182 where: short stacking energy: -119.974 Base-Backbone interact. energy: -0.831 local terms energy: -129.874061 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -400.919731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.919731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.997555 (E_RNA) where: Base-Base interactions energy: -272.441 where: short stacking energy: -124.846 Base-Backbone interact. energy: 0.146 local terms energy: -128.703074 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -36.936 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: 149 Temperature: 1.000000 Total energy: -403.197989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.197989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.373943 (E_RNA) where: Base-Base interactions energy: -267.852 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.590 local terms energy: -134.932082 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -42.306 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -383.712558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.712558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.762775 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.087 local terms energy: -125.440020 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -37.793 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -358.301963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.301963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.332637 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -114.822 Base-Backbone interact. energy: -0.058 local terms energy: -116.388756 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -30.011 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -281.063454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.063454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.163023 (E_RNA) where: Base-Base interactions energy: -173.802 where: short stacking energy: -86.030 Base-Backbone interact. energy: -1.313 local terms energy: -106.048258 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -15.240 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: 149 Temperature: 1.200000 Total energy: -352.730397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.730397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.730397 (E_RNA) where: Base-Base interactions energy: -243.329 where: short stacking energy: -113.728 Base-Backbone interact. energy: -1.201 local terms energy: -108.200773 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -308.625441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.625441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.661078 (E_RNA) where: Base-Base interactions energy: -200.351 where: short stacking energy: -90.237 Base-Backbone interact. energy: -1.847 local terms energy: -106.463259 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -22.982 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -283.629177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.629177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.671731 (E_RNA) where: Base-Base interactions energy: -190.573 where: short stacking energy: -87.568 Base-Backbone interact. energy: 0.268 local terms energy: -93.367051 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -15.134 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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -306.957981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.957981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.195499 (E_RNA) where: Base-Base interactions energy: -199.918 where: short stacking energy: -94.565 Base-Backbone interact. energy: -2.049 local terms energy: -105.228852 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -20.990 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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -412.548889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.548889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.649767 (E_RNA) where: Base-Base interactions energy: -280.532 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.295 local terms energy: -131.823404 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -408.669443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.669443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.725202 (E_RNA) where: Base-Base interactions energy: -273.548 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.924 local terms energy: -134.253792 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -371.805570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.805570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.837622 (E_RNA) where: Base-Base interactions energy: -250.201 where: short stacking energy: -116.432 Base-Backbone interact. energy: -0.170 local terms energy: -121.466717 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -32.192 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: 150 Temperature: 1.050000 Total energy: -382.636237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.636237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.073971 (E_RNA) where: Base-Base interactions energy: -261.188 where: short stacking energy: -125.220 Base-Backbone interact. energy: -0.079 local terms energy: -121.807038 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -361.397974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.397974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.628983 (E_RNA) where: Base-Base interactions energy: -233.252 where: short stacking energy: -106.691 Base-Backbone interact. energy: -0.556 local terms energy: -127.821606 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -32.968 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: 150 Temperature: 1.150000 Total energy: -321.472768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.472768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.599714 (E_RNA) where: Base-Base interactions energy: -215.053 where: short stacking energy: -100.313 Base-Backbone interact. energy: -1.392 local terms energy: -105.153962 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -28.209 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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -351.538849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.538849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.538849 (E_RNA) where: Base-Base interactions energy: -230.578 where: short stacking energy: -107.214 Base-Backbone interact. energy: 1.001 local terms energy: -121.962088 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -28.571 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -305.820636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.820636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.855917 (E_RNA) where: Base-Base interactions energy: -197.597 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.036 local terms energy: -108.223354 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -303.704465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.704465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.705034 (E_RNA) where: Base-Base interactions energy: -191.544 where: short stacking energy: -86.383 Base-Backbone interact. energy: -2.080 local terms energy: -110.080251 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -20.677 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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -264.764487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.764487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.372152 (E_RNA) where: Base-Base interactions energy: -174.336 where: short stacking energy: -76.963 Base-Backbone interact. energy: -0.945 local terms energy: -90.091056 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -14.479 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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -404.824691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.824691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.830842 (E_RNA) where: Base-Base interactions energy: -273.841 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.579 local terms energy: -130.410787 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -39.216 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: 151 Temperature: 0.950000 Total energy: -406.890461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.890461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.944258 (E_RNA) where: Base-Base interactions energy: -273.045 where: short stacking energy: -128.389 Base-Backbone interact. energy: -1.830 local terms energy: -132.069246 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -398.520357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.520357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.669669 (E_RNA) where: Base-Base interactions energy: -267.853 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.055 local terms energy: -130.761398 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -377.295028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.295028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.418115 (E_RNA) where: Base-Base interactions energy: -257.603 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.252 local terms energy: -119.563029 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -34.352 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -368.863571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.863571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.863571 (E_RNA) where: Base-Base interactions energy: -251.218 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.579 local terms energy: -117.066930 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -333.555178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.555178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.573996 (E_RNA) where: Base-Base interactions energy: -223.130 where: short stacking energy: -101.065 Base-Backbone interact. energy: -0.897 local terms energy: -109.546958 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -326.884010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.884010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.973716 (E_RNA) where: Base-Base interactions energy: -216.047 where: short stacking energy: -109.273 Base-Backbone interact. energy: -0.022 local terms energy: -110.905222 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -308.073944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.073944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.227897 (E_RNA) where: Base-Base interactions energy: -215.137 where: short stacking energy: -107.305 Base-Backbone interact. energy: -0.107 local terms energy: -92.984638 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -25.909 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -324.453827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.453827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.500004 (E_RNA) where: Base-Base interactions energy: -221.410 where: short stacking energy: -103.998 Base-Backbone interact. energy: -0.078 local terms energy: -103.012017 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -279.847807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.847807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.915631 (E_RNA) where: Base-Base interactions energy: -189.665 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.255 local terms energy: -89.995936 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -19.510 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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -406.246540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.246540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.246540 (E_RNA) where: Base-Base interactions energy: -271.925 where: short stacking energy: -129.826 Base-Backbone interact. energy: -1.183 local terms energy: -133.138903 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 0.950000 Total energy: -409.832925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.832925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.832925 (E_RNA) where: Base-Base interactions energy: -279.179 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.079 local terms energy: -130.574309 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: -0.000 (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: 152 Temperature: 1.000000 Total energy: -396.264042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.264042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.264863 (E_RNA) where: Base-Base interactions energy: -262.777 where: short stacking energy: -129.483 Base-Backbone interact. energy: -1.401 local terms energy: -132.086315 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -381.267808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.267808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.268061 (E_RNA) where: Base-Base interactions energy: -259.790 where: short stacking energy: -116.705 Base-Backbone interact. energy: -1.110 local terms energy: -120.368282 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.100000 Total energy: -368.346387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.346387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.346387 (E_RNA) where: Base-Base interactions energy: -258.486 where: short stacking energy: -115.626 Base-Backbone interact. energy: -0.003 local terms energy: -109.857453 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -6.976 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: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -347.590166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.590166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.812440 (E_RNA) where: Base-Base interactions energy: -229.119 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.354 local terms energy: -118.340048 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -31.434 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -305.028311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.028311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.086014 (E_RNA) where: Base-Base interactions energy: -215.339 where: short stacking energy: -98.058 Base-Backbone interact. energy: -0.126 local terms energy: -89.620404 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -24.719 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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -309.544133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.544133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.636826 (E_RNA) where: Base-Base interactions energy: -209.807 where: short stacking energy: -101.973 Base-Backbone interact. energy: -0.216 local terms energy: -99.613903 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -23.785 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: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -289.963772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.963772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.041448 (E_RNA) where: Base-Base interactions energy: -187.755 where: short stacking energy: -92.069 Base-Backbone interact. energy: -0.488 local terms energy: -101.798508 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -27.534 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -258.146827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.146827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.478803 (E_RNA) where: Base-Base interactions energy: -168.368 where: short stacking energy: -78.600 Base-Backbone interact. energy: 0.464 local terms energy: -90.574335 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -9.328 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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -393.424315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.424315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.509769 (E_RNA) where: Base-Base interactions energy: -270.067 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.022 local terms energy: -123.420431 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -36.716 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -401.631491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.631491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.682705 (E_RNA) where: Base-Base interactions energy: -279.189 where: short stacking energy: -126.896 Base-Backbone interact. energy: -0.004 local terms energy: -122.489653 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -35.757 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: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -392.858025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.858025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.968869 (E_RNA) where: Base-Base interactions energy: -272.265 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.577 local terms energy: -120.126929 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -381.051925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.051925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.286230 (E_RNA) where: Base-Base interactions energy: -256.152 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.195 local terms energy: -124.939348 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -32.588 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -348.520508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.520508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.534043 (E_RNA) where: Base-Base interactions energy: -232.485 where: short stacking energy: -112.402 Base-Backbone interact. energy: -0.391 local terms energy: -115.657882 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -32.079 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: 153 Temperature: 1.150000 Total energy: -336.522780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.522780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.740230 (E_RNA) where: Base-Base interactions energy: -221.995 where: short stacking energy: -107.227 Base-Backbone interact. energy: 0.018 local terms energy: -114.763656 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -25.981 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -343.910060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.910060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.970744 (E_RNA) where: Base-Base interactions energy: -239.648 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.078 local terms energy: -104.245084 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -32.174 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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -304.690100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.690100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.992352 (E_RNA) where: Base-Base interactions energy: -209.260 where: short stacking energy: -93.611 Base-Backbone interact. energy: -0.276 local terms energy: -95.455846 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -276.824162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.824162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.906629 (E_RNA) where: Base-Base interactions energy: -179.306 where: short stacking energy: -93.925 Base-Backbone interact. energy: 0.223 local terms energy: -97.823561 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -21.673 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -254.010831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.010831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.431490 (E_RNA) where: Base-Base interactions energy: -160.622 where: short stacking energy: -68.130 Base-Backbone interact. energy: -0.463 local terms energy: -93.346677 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -14.718 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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -417.068404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.068404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.126675 (E_RNA) where: Base-Base interactions energy: -280.309 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.019 local terms energy: -136.798869 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -395.794208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.794208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.863327 (E_RNA) where: Base-Base interactions energy: -266.973 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.019 local terms energy: -128.870552 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -39.057 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: 154 Temperature: 1.000000 Total energy: -388.650410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.650410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.841739 (E_RNA) where: Base-Base interactions energy: -258.577 where: short stacking energy: -121.658 Base-Backbone interact. energy: -0.165 local terms energy: -130.099634 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -390.675309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.675309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.728651 (E_RNA) where: Base-Base interactions energy: -262.373 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.001 local terms energy: -128.354889 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -38.679 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: 154 Temperature: 1.100000 Total energy: -321.535399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.535399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.670924 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -100.636 Base-Backbone interact. energy: -0.341 local terms energy: -99.158053 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -24.054 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -346.704687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.704687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.747697 (E_RNA) where: Base-Base interactions energy: -229.392 where: short stacking energy: -109.144 Base-Backbone interact. energy: -1.123 local terms energy: -116.233171 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -30.973 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: 154 Temperature: 1.200000 Total energy: -316.937256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.937256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.038671 (E_RNA) where: Base-Base interactions energy: -205.150 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.176 local terms energy: -111.712134 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -27.359 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -319.704708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.704708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.777708 (E_RNA) where: Base-Base interactions energy: -208.925 where: short stacking energy: -95.084 Base-Backbone interact. energy: -0.605 local terms energy: -110.247680 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -269.492351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.492351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.764693 (E_RNA) where: Base-Base interactions energy: -171.115 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.402 local terms energy: -98.247610 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -19.163 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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -263.866729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.866729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.080424 (E_RNA) where: Base-Base interactions energy: -172.577 where: short stacking energy: -83.612 Base-Backbone interact. energy: -0.740 local terms energy: -90.764037 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -20.899 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -404.636250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.636250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.682980 (E_RNA) where: Base-Base interactions energy: -269.171 where: short stacking energy: -123.991 Base-Backbone interact. energy: -0.336 local terms energy: -135.175221 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -404.246700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.246700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.297175 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -122.126 Base-Backbone interact. energy: -0.110 local terms energy: -133.179733 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -34.005 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: 155 Temperature: 1.000000 Total energy: -378.142607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.142607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.253431 (E_RNA) where: Base-Base interactions energy: -247.175 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.629 local terms energy: -130.449248 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -382.829248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.829248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.933452 (E_RNA) where: Base-Base interactions energy: -248.711 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.160 local terms energy: -134.061605 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -348.004107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.004107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.004508 (E_RNA) where: Base-Base interactions energy: -224.599 where: short stacking energy: -108.161 Base-Backbone interact. energy: -0.324 local terms energy: -123.080847 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -359.695286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.695286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.719497 (E_RNA) where: Base-Base interactions energy: -247.508 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.377 local terms energy: -111.834656 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -318.908196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.908196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.951782 (E_RNA) where: Base-Base interactions energy: -216.578 where: short stacking energy: -106.850 Base-Backbone interact. energy: -0.143 local terms energy: -102.231119 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -27.592 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: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -313.049940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.049940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.158852 (E_RNA) where: Base-Base interactions energy: -213.904 where: short stacking energy: -107.617 Base-Backbone interact. energy: -1.390 local terms energy: -97.865257 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -276.658831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.658831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.920354 (E_RNA) where: Base-Base interactions energy: -180.868 where: short stacking energy: -91.000 Base-Backbone interact. energy: -0.207 local terms energy: -95.845553 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -261.214051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.214051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.665899 (E_RNA) where: Base-Base interactions energy: -171.755 where: short stacking energy: -81.410 Base-Backbone interact. energy: -0.199 local terms energy: -89.711748 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -403.577942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.577942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.617871 (E_RNA) where: Base-Base interactions energy: -265.224 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.049 local terms energy: -138.344831 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.901 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -395.357743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.357743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.405068 (E_RNA) where: Base-Base interactions energy: -261.308 where: short stacking energy: -126.356 Base-Backbone interact. energy: -0.381 local terms energy: -133.716403 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -37.307 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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -386.935532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.935532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.967761 (E_RNA) where: Base-Base interactions energy: -263.283 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.035 local terms energy: -123.649131 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -34.628 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -368.011331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.059300 (E_RNA) where: Base-Base interactions energy: -247.183 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.137 local terms energy: -120.739722 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -35.069 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: 156 Temperature: 1.100000 Total energy: -363.308535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.308535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.340926 (E_RNA) where: Base-Base interactions energy: -264.536 where: short stacking energy: -125.516 Base-Backbone interact. energy: -0.027 local terms energy: -98.778110 where: bonds (distance) C4'-P energy: -8.163 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -365.000161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.000161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.023729 (E_RNA) where: Base-Base interactions energy: -249.900 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.042 local terms energy: -115.081739 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -314.272378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.272378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.428270 (E_RNA) where: Base-Base interactions energy: -204.721 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.166 local terms energy: -109.541231 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -27.093 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -301.510799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.510799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.517684 (E_RNA) where: Base-Base interactions energy: -192.325 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.785 local terms energy: -108.406819 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -283.737824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.737824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.766759 (E_RNA) where: Base-Base interactions energy: -190.503 where: short stacking energy: -78.394 Base-Backbone interact. energy: 1.412 local terms energy: -94.675906 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -277.902675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.902675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.975100 (E_RNA) where: Base-Base interactions energy: -188.843 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.195 local terms energy: -88.937818 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -21.551 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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -399.966962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.966962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.081208 (E_RNA) where: Base-Base interactions energy: -268.550 where: short stacking energy: -120.774 Base-Backbone interact. energy: -1.152 local terms energy: -130.379462 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -391.912903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.912903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.065293 (E_RNA) where: Base-Base interactions energy: -258.419 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.004 local terms energy: -133.642981 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -377.586186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.586186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.712035 (E_RNA) where: Base-Base interactions energy: -261.399 where: short stacking energy: -124.846 Base-Backbone interact. energy: -0.014 local terms energy: -116.299182 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -32.885 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -361.395886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.395886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.462192 (E_RNA) where: Base-Base interactions energy: -232.913 where: short stacking energy: -115.215 Base-Backbone interact. energy: -0.591 local terms energy: -127.958271 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -35.657 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -356.988123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.988123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.032026 (E_RNA) where: Base-Base interactions energy: -239.816 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.060 local terms energy: -117.156326 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -35.222 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: 157 Temperature: 1.150000 Total energy: -339.097807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.097807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.395462 (E_RNA) where: Base-Base interactions energy: -222.748 where: short stacking energy: -110.287 Base-Backbone interact. energy: -0.012 local terms energy: -116.634779 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -313.536269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.536269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.588945 (E_RNA) where: Base-Base interactions energy: -205.551 where: short stacking energy: -103.137 Base-Backbone interact. energy: -1.144 local terms energy: -106.894565 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -320.095347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.095347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.359703 (E_RNA) where: Base-Base interactions energy: -215.749 where: short stacking energy: -95.103 Base-Backbone interact. energy: -0.284 local terms energy: -104.327235 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -272.663225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.663225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.825758 (E_RNA) where: Base-Base interactions energy: -175.243 where: short stacking energy: -85.791 Base-Backbone interact. energy: -0.116 local terms energy: -97.466489 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -20.976 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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -282.321483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.321483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.491538 (E_RNA) where: Base-Base interactions energy: -191.505 where: short stacking energy: -94.939 Base-Backbone interact. energy: 0.885 local terms energy: -91.871751 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -413.912389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.940892 (E_RNA) where: Base-Base interactions energy: -278.111 where: short stacking energy: -131.838 Base-Backbone interact. energy: -0.532 local terms energy: -135.298153 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -37.328 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -379.176824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.176824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.654731 (E_RNA) where: Base-Base interactions energy: -249.308 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.005 local terms energy: -130.341339 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -394.573943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.573943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.573943 (E_RNA) where: Base-Base interactions energy: -263.080 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.653 local terms energy: -130.841216 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -338.747954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.747954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.759890 (E_RNA) where: Base-Base interactions energy: -222.940 where: short stacking energy: -109.051 Base-Backbone interact. energy: -0.744 local terms energy: -115.075874 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -32.257 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: 158 Temperature: 1.100000 Total energy: -330.234910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.234910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.286263 (E_RNA) where: Base-Base interactions energy: -209.579 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.085 local terms energy: -120.622431 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -32.187 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: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -364.417210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.417210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.473681 (E_RNA) where: Base-Base interactions energy: -237.492 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.283 local terms energy: -126.699063 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -305.777625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.777625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.006130 (E_RNA) where: Base-Base interactions energy: -203.347 where: short stacking energy: -102.654 Base-Backbone interact. energy: -0.352 local terms energy: -102.307411 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -311.269434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.269434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.476140 (E_RNA) where: Base-Base interactions energy: -207.273 where: short stacking energy: -98.366 Base-Backbone interact. energy: -0.837 local terms energy: -103.366626 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -26.873 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -317.807788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.807788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.142774 (E_RNA) where: Base-Base interactions energy: -206.582 where: short stacking energy: -105.794 Base-Backbone interact. energy: -1.698 local terms energy: -109.862610 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -277.735732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.735732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.002600 (E_RNA) where: Base-Base interactions energy: -180.825 where: short stacking energy: -85.375 Base-Backbone interact. energy: -0.097 local terms energy: -97.080004 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -414.332289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.332289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.376090 (E_RNA) where: Base-Base interactions energy: -280.478 where: short stacking energy: -131.753 Base-Backbone interact. energy: -0.018 local terms energy: -133.880067 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -398.518504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.518504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.518504 (E_RNA) where: Base-Base interactions energy: -269.386 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.059 local terms energy: -129.073852 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -384.764878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.764878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.799736 (E_RNA) where: Base-Base interactions energy: -259.371 where: short stacking energy: -126.506 Base-Backbone interact. energy: -0.042 local terms energy: -125.386515 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -33.524 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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -344.450951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.450951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.450951 (E_RNA) where: Base-Base interactions energy: -225.799 where: short stacking energy: -101.084 Base-Backbone interact. energy: -0.675 local terms energy: -117.976868 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.100000 Total energy: -353.922528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.922528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.957395 (E_RNA) where: Base-Base interactions energy: -236.444 where: short stacking energy: -108.792 Base-Backbone interact. energy: -1.433 local terms energy: -116.080764 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -30.392 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -347.012340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.012340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.141993 (E_RNA) where: Base-Base interactions energy: -242.145 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.938 local terms energy: -104.058983 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -325.020918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.020918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.188727 (E_RNA) where: Base-Base interactions energy: -217.486 where: short stacking energy: -100.066 Base-Backbone interact. energy: -0.014 local terms energy: -107.688175 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -310.567428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.567428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.571254 (E_RNA) where: Base-Base interactions energy: -203.255 where: short stacking energy: -90.045 Base-Backbone interact. energy: -1.123 local terms energy: -106.192663 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -25.853 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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -301.593620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.593620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.817643 (E_RNA) where: Base-Base interactions energy: -206.389 where: short stacking energy: -92.726 Base-Backbone interact. energy: 2.065 local terms energy: -97.494202 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -22.074 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: 159 Temperature: 1.350000 Total energy: -273.100238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.100238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.359012 (E_RNA) where: Base-Base interactions energy: -178.441 where: short stacking energy: -81.335 Base-Backbone interact. energy: -0.509 local terms energy: -94.409036 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -403.911142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.911142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.961466 (E_RNA) where: Base-Base interactions energy: -270.917 where: short stacking energy: -125.377 Base-Backbone interact. energy: -0.288 local terms energy: -132.756513 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -38.052 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -403.829105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.829105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.899923 (E_RNA) where: Base-Base interactions energy: -271.524 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.397 local terms energy: -131.978370 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -39.934 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -383.998399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.998399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.030133 (E_RNA) where: Base-Base interactions energy: -263.986 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.009 local terms energy: -120.034647 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -34.531 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: 160 Temperature: 1.050000 Total energy: -368.015370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.015370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.220193 (E_RNA) where: Base-Base interactions energy: -249.417 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.316 local terms energy: -118.486673 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -372.443938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.443938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.471258 (E_RNA) where: Base-Base interactions energy: -261.455 where: short stacking energy: -123.616 Base-Backbone interact. energy: -0.113 local terms energy: -110.903525 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -339.556098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.556098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.604503 (E_RNA) where: Base-Base interactions energy: -235.658 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.003 local terms energy: -103.943667 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -315.636307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.636307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.898996 (E_RNA) where: Base-Base interactions energy: -208.173 where: short stacking energy: -101.184 Base-Backbone interact. energy: -0.517 local terms energy: -107.208530 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -30.138 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -299.977839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.977839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.992217 (E_RNA) where: Base-Base interactions energy: -195.885 where: short stacking energy: -91.405 Base-Backbone interact. energy: -0.101 local terms energy: -104.006584 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -22.994 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: 160 Temperature: 1.300000 Total energy: -270.138552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.138552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.160550 (E_RNA) where: Base-Base interactions energy: -178.180 where: short stacking energy: -71.539 Base-Backbone interact. energy: -0.342 local terms energy: -91.638263 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -262.159390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.159390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.355909 (E_RNA) where: Base-Base interactions energy: -172.035 where: short stacking energy: -79.614 Base-Backbone interact. energy: -0.140 local terms energy: -90.180997 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -404.334291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.334291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.479413 (E_RNA) where: Base-Base interactions energy: -267.710 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.149 local terms energy: -136.620806 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -38.720 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -401.445863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.445863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.477718 (E_RNA) where: Base-Base interactions energy: -273.693 where: short stacking energy: -124.567 Base-Backbone interact. energy: -1.363 local terms energy: -126.420997 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -389.567201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.567201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.758821 (E_RNA) where: Base-Base interactions energy: -259.055 where: short stacking energy: -116.547 Base-Backbone interact. energy: -1.500 local terms energy: -129.203983 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -396.405800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.405800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.405800 (E_RNA) where: Base-Base interactions energy: -269.403 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.050 local terms energy: -126.952159 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -352.300978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.300978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.367077 (E_RNA) where: Base-Base interactions energy: -237.826 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.757 local terms energy: -113.783823 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -29.610 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: 161 Temperature: 1.150000 Total energy: -339.722873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.722873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.761974 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -109.241 Base-Backbone interact. energy: -0.647 local terms energy: -114.431890 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -29.717 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -333.194507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.194507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.412410 (E_RNA) where: Base-Base interactions energy: -217.249 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.269 local terms energy: -115.894669 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -293.793733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.793733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.796165 (E_RNA) where: Base-Base interactions energy: -201.992 where: short stacking energy: -84.748 Base-Backbone interact. energy: -0.664 local terms energy: -91.139860 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -287.720115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.720115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.957150 (E_RNA) where: Base-Base interactions energy: -188.525 where: short stacking energy: -83.732 Base-Backbone interact. energy: 0.039 local terms energy: -99.470588 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -23.425 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: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -243.378728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.378728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.404383 (E_RNA) where: Base-Base interactions energy: -146.021 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.227 local terms energy: -97.156941 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -14.175 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: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -411.190453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.190453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.215728 (E_RNA) where: Base-Base interactions energy: -286.101 where: short stacking energy: -132.527 Base-Backbone interact. energy: -0.487 local terms energy: -124.627586 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -38.234 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -400.869671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.869671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.875343 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -127.447 Base-Backbone interact. energy: -0.491 local terms energy: -137.881457 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -393.651641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.651641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.676302 (E_RNA) where: Base-Base interactions energy: -259.126 where: short stacking energy: -125.901 Base-Backbone interact. energy: -0.793 local terms energy: -133.756914 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -39.191 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: 162 Temperature: 1.050000 Total energy: -363.440492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.440492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.467894 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -112.270 Base-Backbone interact. energy: -0.004 local terms energy: -121.578482 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -33.414 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: 162 Temperature: 1.100000 Total energy: -325.997191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.997191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.019053 (E_RNA) where: Base-Base interactions energy: -209.039 where: short stacking energy: -99.108 Base-Backbone interact. energy: -0.414 local terms energy: -116.566043 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -23.816 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -351.579407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.579407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.597273 (E_RNA) where: Base-Base interactions energy: -235.331 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.578 local terms energy: -115.687572 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -30.921 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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -323.207426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.207426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.458612 (E_RNA) where: Base-Base interactions energy: -200.763 where: short stacking energy: -90.888 Base-Backbone interact. energy: -1.436 local terms energy: -121.259236 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -286.096826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.096826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.146139 (E_RNA) where: Base-Base interactions energy: -184.275 where: short stacking energy: -84.155 Base-Backbone interact. energy: -0.100 local terms energy: -101.771127 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -18.891 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: 162 Temperature: 1.300000 Total energy: -274.688444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.688444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.743178 (E_RNA) where: Base-Base interactions energy: -179.477 where: short stacking energy: -88.712 Base-Backbone interact. energy: 0.064 local terms energy: -95.330648 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -23.734 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: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -273.847349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.847349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.958752 (E_RNA) where: Base-Base interactions energy: -181.698 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.219 local terms energy: -92.042143 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -18.960 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: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -404.033725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.033725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.103847 (E_RNA) where: Base-Base interactions energy: -272.989 where: short stacking energy: -133.319 Base-Backbone interact. energy: -1.240 local terms energy: -129.874753 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -402.075286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.075286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.075286 (E_RNA) where: Base-Base interactions energy: -267.933 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.442 local terms energy: -133.700232 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.897 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -392.506130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.506130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.521399 (E_RNA) where: Base-Base interactions energy: -263.894 where: short stacking energy: -126.064 Base-Backbone interact. energy: -0.002 local terms energy: -128.625389 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -42.165 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: 163 Temperature: 1.050000 Total energy: -364.516683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.516683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.523182 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.445 local terms energy: -111.845448 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -33.909 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: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -365.245901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.245901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.316624 (E_RNA) where: Base-Base interactions energy: -255.511 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.465 local terms energy: -109.340237 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -32.638 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: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -377.761545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.761545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.761545 (E_RNA) where: Base-Base interactions energy: -254.107 where: short stacking energy: -121.754 Base-Backbone interact. energy: -1.153 local terms energy: -122.501500 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.200000 Total energy: -296.901999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.901999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.045405 (E_RNA) where: Base-Base interactions energy: -199.763 where: short stacking energy: -100.098 Base-Backbone interact. energy: -0.431 local terms energy: -96.850955 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -23.719 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -286.126784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.126784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.400034 (E_RNA) where: Base-Base interactions energy: -180.578 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.056 local terms energy: -105.765985 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -300.532551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.532551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.749579 (E_RNA) where: Base-Base interactions energy: -196.851 where: short stacking energy: -97.812 Base-Backbone interact. energy: -0.972 local terms energy: -102.927234 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -296.699087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.699087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.854982 (E_RNA) where: Base-Base interactions energy: -193.961 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.690 local terms energy: -102.204469 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -26.406 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: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -408.041048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.041048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.078978 (E_RNA) where: Base-Base interactions energy: -270.429 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.861 local terms energy: -136.788199 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -40.697 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -389.532589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.532589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.626822 (E_RNA) where: Base-Base interactions energy: -269.710 where: short stacking energy: -126.969 Base-Backbone interact. energy: -0.004 local terms energy: -119.913043 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -391.238728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.238728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.480929 (E_RNA) where: Base-Base interactions energy: -265.729 where: short stacking energy: -122.354 Base-Backbone interact. energy: -0.009 local terms energy: -125.743632 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -381.414225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.414225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.473019 (E_RNA) where: Base-Base interactions energy: -262.808 where: short stacking energy: -114.275 Base-Backbone interact. energy: -0.800 local terms energy: -117.864857 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -368.141339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.141339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.158808 (E_RNA) where: Base-Base interactions energy: -251.163 where: short stacking energy: -113.650 Base-Backbone interact. energy: -0.082 local terms energy: -116.914093 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -34.851 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: 164 Temperature: 1.150000 Total energy: -363.921864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.921864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.986288 (E_RNA) where: Base-Base interactions energy: -251.263 where: short stacking energy: -124.754 Base-Backbone interact. energy: -0.043 local terms energy: -112.680391 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -322.678484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.678484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.018954 (E_RNA) where: Base-Base interactions energy: -213.651 where: short stacking energy: -92.745 Base-Backbone interact. energy: -0.260 local terms energy: -109.107668 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -24.013 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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -277.917643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.917643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.200198 (E_RNA) where: Base-Base interactions energy: -177.257 where: short stacking energy: -88.119 Base-Backbone interact. energy: -0.210 local terms energy: -100.732751 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -296.766982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.766982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.943174 (E_RNA) where: Base-Base interactions energy: -197.845 where: short stacking energy: -89.724 Base-Backbone interact. energy: -0.493 local terms energy: -98.605334 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -24.080 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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -289.145868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.145868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.303781 (E_RNA) where: Base-Base interactions energy: -192.004 where: short stacking energy: -91.643 Base-Backbone interact. energy: 1.691 local terms energy: -98.991389 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -22.250 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -407.707830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.707830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.081566 (E_RNA) where: Base-Base interactions energy: -273.660 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.301 local terms energy: -134.120891 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -393.320097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.320097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.349058 (E_RNA) where: Base-Base interactions energy: -268.426 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.041 local terms energy: -124.882311 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.497 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: 165 Temperature: 1.000000 Total energy: -362.665385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.665385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.681208 (E_RNA) where: Base-Base interactions energy: -250.910 where: short stacking energy: -112.474 Base-Backbone interact. energy: -1.537 local terms energy: -110.233877 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -389.267654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.267654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.267914 (E_RNA) where: Base-Base interactions energy: -259.433 where: short stacking energy: -126.984 Base-Backbone interact. energy: -0.387 local terms energy: -129.448237 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.100000 Total energy: -370.933621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.933621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.115767 (E_RNA) where: Base-Base interactions energy: -247.232 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.101 local terms energy: -123.781906 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -34.745 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: 165 Temperature: 1.150000 Total energy: -342.291811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.291811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.391538 (E_RNA) where: Base-Base interactions energy: -230.867 where: short stacking energy: -113.528 Base-Backbone interact. energy: -0.433 local terms energy: -111.091331 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -27.521 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -323.308943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.308943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.511605 (E_RNA) where: Base-Base interactions energy: -218.796 where: short stacking energy: -99.181 Base-Backbone interact. energy: 3.810 local terms energy: -108.525313 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -25.622 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: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -297.388034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.388034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.509289 (E_RNA) where: Base-Base interactions energy: -194.578 where: short stacking energy: -95.785 Base-Backbone interact. energy: -0.229 local terms energy: -102.702556 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -21.935 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: 165 Temperature: 1.300000 Total energy: -296.593362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.593362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.669749 (E_RNA) where: Base-Base interactions energy: -188.925 where: short stacking energy: -92.514 Base-Backbone interact. energy: -0.782 local terms energy: -106.962545 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -28.531 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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -255.660066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.660066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.824716 (E_RNA) where: Base-Base interactions energy: -161.894 where: short stacking energy: -72.873 Base-Backbone interact. energy: -0.577 local terms energy: -93.353978 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -18.950 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -406.876265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.876265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.963811 (E_RNA) where: Base-Base interactions energy: -274.621 where: short stacking energy: -134.335 Base-Backbone interact. energy: -2.004 local terms energy: -130.339649 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -39.010 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: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -398.272117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.272117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.291073 (E_RNA) where: Base-Base interactions energy: -268.333 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.152 local terms energy: -129.806141 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -35.032 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -394.955842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.955842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.019307 (E_RNA) where: Base-Base interactions energy: -265.843 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.226 local terms energy: -128.950414 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -38.870 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: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -375.933367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.933367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.946880 (E_RNA) where: Base-Base interactions energy: -257.078 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.152 local terms energy: -118.717031 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -348.068405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.068405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.310286 (E_RNA) where: Base-Base interactions energy: -229.297 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.309 local terms energy: -118.704185 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -340.573070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.573070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.604065 (E_RNA) where: Base-Base interactions energy: -235.340 where: short stacking energy: -116.658 Base-Backbone interact. energy: 0.147 local terms energy: -105.411630 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -36.506 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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -302.208356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.208356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.392719 (E_RNA) where: Base-Base interactions energy: -204.759 where: short stacking energy: -90.499 Base-Backbone interact. energy: -1.129 local terms energy: -96.505184 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -15.400 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -296.493066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.493066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.590254 (E_RNA) where: Base-Base interactions energy: -182.977 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.415 local terms energy: -113.198684 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -22.345 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: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -274.014666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.014666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.057141 (E_RNA) where: Base-Base interactions energy: -189.109 where: short stacking energy: -83.512 Base-Backbone interact. energy: -0.145 local terms energy: -84.803735 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -20.149 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: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -259.201260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.201260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.278006 (E_RNA) where: Base-Base interactions energy: -171.195 where: short stacking energy: -83.761 Base-Backbone interact. energy: -0.712 local terms energy: -87.370848 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -16.572 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -410.665606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.665606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.696357 (E_RNA) where: Base-Base interactions energy: -276.147 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.000 local terms energy: -134.549027 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -40.308 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: 167 Temperature: 0.950000 Total energy: -394.668227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.668227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.759773 (E_RNA) where: Base-Base interactions energy: -264.753 where: short stacking energy: -123.766 Base-Backbone interact. energy: -0.498 local terms energy: -129.508407 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -31.483 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -390.452896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.452896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.512540 (E_RNA) where: Base-Base interactions energy: -263.384 where: short stacking energy: -123.196 Base-Backbone interact. energy: -0.488 local terms energy: -126.640486 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -33.192 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: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -383.255212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.255212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.300864 (E_RNA) where: Base-Base interactions energy: -256.776 where: short stacking energy: -122.676 Base-Backbone interact. energy: -1.797 local terms energy: -124.727086 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -38.175 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -376.091775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.091775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.155274 (E_RNA) where: Base-Base interactions energy: -260.146 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.212 local terms energy: -115.796777 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -33.117 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -311.389995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.389995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.604752 (E_RNA) where: Base-Base interactions energy: -209.700 where: short stacking energy: -101.965 Base-Backbone interact. energy: 0.634 local terms energy: -102.538788 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -323.400543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.400543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.494894 (E_RNA) where: Base-Base interactions energy: -208.574 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.031 local terms energy: -114.890341 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -27.351 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: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -295.800034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.800034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.822860 (E_RNA) where: Base-Base interactions energy: -193.348 where: short stacking energy: -86.553 Base-Backbone interact. energy: -0.658 local terms energy: -101.816911 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -24.152 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -290.736892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.736892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.958896 (E_RNA) where: Base-Base interactions energy: -182.774 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.254 local terms energy: -107.931279 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -23.250 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -252.936542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.936542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.085848 (E_RNA) where: Base-Base interactions energy: -165.139 where: short stacking energy: -81.470 Base-Backbone interact. energy: -0.258 local terms energy: -87.689108 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -12.413 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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -399.494945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.494945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.536468 (E_RNA) where: Base-Base interactions energy: -266.855 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.107 local terms energy: -132.573547 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -33.664 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: 168 Temperature: 0.950000 Total energy: -414.437217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.437217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.437217 (E_RNA) where: Base-Base interactions energy: -275.471 where: short stacking energy: -135.134 Base-Backbone interact. energy: 0.011 local terms energy: -138.977487 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.000000 Total energy: -376.576418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.576418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936789 (E_RNA) where: Base-Base interactions energy: -251.707 where: short stacking energy: -104.767 Base-Backbone interact. energy: -1.691 local terms energy: -123.538613 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -385.140585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.140585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.177887 (E_RNA) where: Base-Base interactions energy: -250.402 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.643 local terms energy: -134.132992 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -37.245 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: 168 Temperature: 1.100000 Total energy: -382.089664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.089664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.126419 (E_RNA) where: Base-Base interactions energy: -257.957 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.006 local terms energy: -124.163479 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -39.460 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: 168 Temperature: 1.150000 Total energy: -335.172129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.172129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.258500 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -103.008 Base-Backbone interact. energy: -0.167 local terms energy: -105.756064 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -327.866050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.866050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.962149 (E_RNA) where: Base-Base interactions energy: -215.887 where: short stacking energy: -106.139 Base-Backbone interact. energy: -0.119 local terms energy: -111.955951 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -274.993048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.993048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.481285 (E_RNA) where: Base-Base interactions energy: -168.195 where: short stacking energy: -88.671 Base-Backbone interact. energy: -0.002 local terms energy: -107.284124 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -21.075 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: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -277.376183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.376183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.483742 (E_RNA) where: Base-Base interactions energy: -173.804 where: short stacking energy: -76.652 Base-Backbone interact. energy: -0.741 local terms energy: -102.938034 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -19.877 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: 168 Temperature: 1.350000 Total energy: -292.667465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.667465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.817552 (E_RNA) where: Base-Base interactions energy: -197.574 where: short stacking energy: -85.380 Base-Backbone interact. energy: -0.186 local terms energy: -95.057775 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -23.162 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: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -417.837955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.837955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.854285 (E_RNA) where: Base-Base interactions energy: -283.615 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.157 local terms energy: -134.082212 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -38.822 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: 169 Temperature: 0.950000 Total energy: -404.635709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.635709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.635709 (E_RNA) where: Base-Base interactions energy: -269.601 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.591 local terms energy: -134.443748 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -36.266 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -390.380490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.380490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.498472 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.122 local terms energy: -131.077026 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -373.708775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.708775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.002569 (E_RNA) where: Base-Base interactions energy: -249.283 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.052 local terms energy: -124.667480 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -32.723 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: 169 Temperature: 1.100000 Total energy: -366.431145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.431145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.507964 (E_RNA) where: Base-Base interactions energy: -253.840 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.243 local terms energy: -112.425161 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -29.846 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -322.973434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.973434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.217593 (E_RNA) where: Base-Base interactions energy: -218.246 where: short stacking energy: -109.703 Base-Backbone interact. energy: -1.357 local terms energy: -103.614874 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -332.971042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.971042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.041551 (E_RNA) where: Base-Base interactions energy: -233.137 where: short stacking energy: -103.760 Base-Backbone interact. energy: 0.765 local terms energy: -100.669726 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -30.397 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -274.029385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.029385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.312837 (E_RNA) where: Base-Base interactions energy: -172.691 where: short stacking energy: -80.549 Base-Backbone interact. energy: 0.639 local terms energy: -102.260415 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -268.596007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.596007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.606958 (E_RNA) where: Base-Base interactions energy: -168.792 where: short stacking energy: -83.672 Base-Backbone interact. energy: -0.038 local terms energy: -99.777113 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -21.618 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -295.620525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.620525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.698612 (E_RNA) where: Base-Base interactions energy: -194.425 where: short stacking energy: -100.433 Base-Backbone interact. energy: -1.362 local terms energy: -99.910912 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -26.621 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -407.980207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.980207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.054899 (E_RNA) where: Base-Base interactions energy: -279.944 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.480 local terms energy: -127.631014 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -397.176249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.176249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.280401 (E_RNA) where: Base-Base interactions energy: -271.355 where: short stacking energy: -126.379 Base-Backbone interact. energy: -0.966 local terms energy: -124.959116 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -33.025 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: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -393.178833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.178833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.482185 (E_RNA) where: Base-Base interactions energy: -261.443 where: short stacking energy: -117.759 Base-Backbone interact. energy: -1.438 local terms energy: -130.601241 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -357.329083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.329083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.401350 (E_RNA) where: Base-Base interactions energy: -236.213 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.037 local terms energy: -121.151171 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -33.510 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: 170 Temperature: 1.100000 Total energy: -331.389045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.389045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.471826 (E_RNA) where: Base-Base interactions energy: -218.707 where: short stacking energy: -108.570 Base-Backbone interact. energy: -0.980 local terms energy: -111.784433 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -27.302 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -365.946844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.946844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.198234 (E_RNA) where: Base-Base interactions energy: -249.257 where: short stacking energy: -113.993 Base-Backbone interact. energy: 0.220 local terms energy: -117.161373 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -330.360724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.360724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.603669 (E_RNA) where: Base-Base interactions energy: -224.334 where: short stacking energy: -107.171 Base-Backbone interact. energy: -0.097 local terms energy: -106.172334 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -30.656 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -316.900503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.900503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.922429 (E_RNA) where: Base-Base interactions energy: -219.709 where: short stacking energy: -106.301 Base-Backbone interact. energy: -0.003 local terms energy: -97.211143 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -279.515214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.515214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.654387 (E_RNA) where: Base-Base interactions energy: -186.439 where: short stacking energy: -86.277 Base-Backbone interact. energy: -0.180 local terms energy: -93.034835 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -275.202898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.202898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.455990 (E_RNA) where: Base-Base interactions energy: -191.235 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.647 local terms energy: -83.574336 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -411.493562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.493562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.544714 (E_RNA) where: Base-Base interactions energy: -276.989 where: short stacking energy: -127.338 Base-Backbone interact. energy: -0.670 local terms energy: -133.885697 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -38.999 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -394.302800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.302800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.397812 (E_RNA) where: Base-Base interactions energy: -261.088 where: short stacking energy: -124.977 Base-Backbone interact. energy: -0.283 local terms energy: -133.026879 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -38.460 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -391.874664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.874664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.973312 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -128.900 Base-Backbone interact. energy: -0.581 local terms energy: -127.084063 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -344.134517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.134517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.258470 (E_RNA) where: Base-Base interactions energy: -229.300 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.221 local terms energy: -114.737401 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -311.021911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.021911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.320444 (E_RNA) where: Base-Base interactions energy: -208.870 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.292 local terms energy: -102.158780 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -368.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.826468 (E_RNA) where: Base-Base interactions energy: -256.737 where: short stacking energy: -116.629 Base-Backbone interact. energy: -0.264 local terms energy: -111.825403 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (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: 171 Temperature: 1.200000 Total energy: -339.635982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.635982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.684436 (E_RNA) where: Base-Base interactions energy: -221.348 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.009 local terms energy: -118.328248 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -29.148 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -312.357354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.357354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.378103 (E_RNA) where: Base-Base interactions energy: -212.607 where: short stacking energy: -102.658 Base-Backbone interact. energy: 1.027 local terms energy: -100.797997 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -23.718 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: 171 Temperature: 1.300000 Total energy: -276.199055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.199055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.309907 (E_RNA) where: Base-Base interactions energy: -187.773 where: short stacking energy: -85.138 Base-Backbone interact. energy: 1.163 local terms energy: -89.699896 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -271.472348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.472348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.697418 (E_RNA) where: Base-Base interactions energy: -189.298 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.272 local terms energy: -82.127194 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -409.298342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.298342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.320864 (E_RNA) where: Base-Base interactions energy: -276.730 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.009 local terms energy: -132.581207 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -390.994564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.994564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.196496 (E_RNA) where: Base-Base interactions energy: -265.417 where: short stacking energy: -122.193 Base-Backbone interact. energy: -0.617 local terms energy: -125.162081 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -391.413977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.413977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.532780 (E_RNA) where: Base-Base interactions energy: -270.326 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.496 local terms energy: -120.710193 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -36.305 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -385.268968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.268968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.268968 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.178 local terms energy: -129.225071 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -41.031 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: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -380.308253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.308253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.558114 (E_RNA) where: Base-Base interactions energy: -270.760 where: short stacking energy: -131.121 Base-Backbone interact. energy: 0.125 local terms energy: -109.922712 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -35.604 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: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -308.798992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.798992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.013232 (E_RNA) where: Base-Base interactions energy: -194.602 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.097 local terms energy: -114.314091 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -310.490526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.490526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.629357 (E_RNA) where: Base-Base interactions energy: -195.183 where: short stacking energy: -86.422 Base-Backbone interact. energy: -0.490 local terms energy: -114.956478 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -326.780165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.780165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.951534 (E_RNA) where: Base-Base interactions energy: -215.559 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.003 local terms energy: -111.389472 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -282.709756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.709756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.838121 (E_RNA) where: Base-Base interactions energy: -193.537 where: short stacking energy: -97.197 Base-Backbone interact. energy: -0.167 local terms energy: -89.134315 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -20.116 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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -279.155401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.155401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.173418 (E_RNA) where: Base-Base interactions energy: -181.035 where: short stacking energy: -86.648 Base-Backbone interact. energy: -0.042 local terms energy: -98.096171 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -412.014446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.014446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.014446 (E_RNA) where: Base-Base interactions energy: -272.930 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.475 local terms energy: -138.610121 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 0.950000 Total energy: -390.239557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.239557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.243581 (E_RNA) where: Base-Base interactions energy: -261.398 where: short stacking energy: -127.097 Base-Backbone interact. energy: -1.544 local terms energy: -127.301028 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -39.629 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -399.521374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.521374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.566722 (E_RNA) where: Base-Base interactions energy: -268.503 where: short stacking energy: -125.177 Base-Backbone interact. energy: -1.384 local terms energy: -129.679969 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -36.452 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -389.012560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.012560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.160328 (E_RNA) where: Base-Base interactions energy: -267.752 where: short stacking energy: -127.614 Base-Backbone interact. energy: -1.011 local terms energy: -120.397256 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -35.321 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: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -380.191095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.191095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.359676 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.004 local terms energy: -121.435300 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -301.151104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.151104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.313343 (E_RNA) where: Base-Base interactions energy: -183.668 where: short stacking energy: -95.625 Base-Backbone interact. energy: -1.290 local terms energy: -116.354854 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -283.267847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.267847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.416551 (E_RNA) where: Base-Base interactions energy: -178.047 where: short stacking energy: -86.272 Base-Backbone interact. energy: -0.827 local terms energy: -104.542884 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -18.962 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -336.823853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.823853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.978684 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -101.195 Base-Backbone interact. energy: -0.026 local terms energy: -108.430944 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -28.810 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -299.264992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.264992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.344618 (E_RNA) where: Base-Base interactions energy: -191.146 where: short stacking energy: -88.669 Base-Backbone interact. energy: -0.701 local terms energy: -107.497724 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -20.184 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: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -267.953690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.953690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.148057 (E_RNA) where: Base-Base interactions energy: -179.797 where: short stacking energy: -81.372 Base-Backbone interact. energy: -0.988 local terms energy: -87.363594 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -17.601 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: 174 Temperature: 0.900000 Total energy: -414.350736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.350736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.407326 (E_RNA) where: Base-Base interactions energy: -283.541 where: short stacking energy: -120.327 Base-Backbone interact. energy: -0.008 local terms energy: -130.858560 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -413.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.128936 (E_RNA) where: Base-Base interactions energy: -282.339 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.195 local terms energy: -131.594828 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -41.527 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -391.486916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.486916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.682727 (E_RNA) where: Base-Base interactions energy: -261.697 where: short stacking energy: -124.120 Base-Backbone interact. energy: -1.024 local terms energy: -128.961039 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -382.942905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.942905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.942905 (E_RNA) where: Base-Base interactions energy: -262.597 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.379 local terms energy: -119.967577 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.100000 Total energy: -383.561012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.561012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.569820 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -129.496 Base-Backbone interact. energy: -0.247 local terms energy: -126.145461 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -39.204 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: 174 Temperature: 1.150000 Total energy: -283.985577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.985577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.046396 (E_RNA) where: Base-Base interactions energy: -189.635 where: short stacking energy: -94.315 Base-Backbone interact. energy: -0.827 local terms energy: -93.584680 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -308.059525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.059525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.441526 (E_RNA) where: Base-Base interactions energy: -206.454 where: short stacking energy: -88.497 Base-Backbone interact. energy: 0.295 local terms energy: -102.283239 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -21.126 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: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -289.858295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.858295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.988710 (E_RNA) where: Base-Base interactions energy: -199.758 where: short stacking energy: -91.931 Base-Backbone interact. energy: -0.317 local terms energy: -89.913497 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -290.452248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.452248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.459449 (E_RNA) where: Base-Base interactions energy: -189.598 where: short stacking energy: -84.550 Base-Backbone interact. energy: -0.879 local terms energy: -99.982518 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -19.505 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: 174 Temperature: 1.350000 Total energy: -259.020196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.020196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.439344 (E_RNA) where: Base-Base interactions energy: -181.466 where: short stacking energy: -86.640 Base-Backbone interact. energy: -0.055 local terms energy: -77.918764 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -405.833327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.833327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.848651 (E_RNA) where: Base-Base interactions energy: -267.103 where: short stacking energy: -131.220 Base-Backbone interact. energy: -0.582 local terms energy: -138.164156 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -404.242873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.242873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.405051 (E_RNA) where: Base-Base interactions energy: -275.638 where: short stacking energy: -124.932 Base-Backbone interact. energy: -0.424 local terms energy: -128.343611 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -394.815842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.815842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.891107 (E_RNA) where: Base-Base interactions energy: -270.253 where: short stacking energy: -131.466 Base-Backbone interact. energy: -0.059 local terms energy: -124.579151 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -383.452936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.452936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.452936 (E_RNA) where: Base-Base interactions energy: -257.319 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.118 local terms energy: -126.016032 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.924 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: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -372.465669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.465669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.482591 (E_RNA) where: Base-Base interactions energy: -242.957 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.004 local terms energy: -129.522011 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -32.916 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -303.123377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.123377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.320432 (E_RNA) where: Base-Base interactions energy: -196.487 where: short stacking energy: -98.759 Base-Backbone interact. energy: -0.059 local terms energy: -106.774450 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -302.308759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.308759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.609460 (E_RNA) where: Base-Base interactions energy: -205.486 where: short stacking energy: -96.742 Base-Backbone interact. energy: -2.238 local terms energy: -94.885523 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -20.036 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: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -308.254756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.254756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.317316 (E_RNA) where: Base-Base interactions energy: -203.505 where: short stacking energy: -86.787 Base-Backbone interact. energy: -0.573 local terms energy: -104.239059 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -26.501 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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -278.495368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.495368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.539067 (E_RNA) where: Base-Base interactions energy: -190.970 where: short stacking energy: -82.164 Base-Backbone interact. energy: -0.453 local terms energy: -87.115741 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -14.953 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -261.989566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.989566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.449074 (E_RNA) where: Base-Base interactions energy: -170.005 where: short stacking energy: -92.147 Base-Backbone interact. energy: -0.180 local terms energy: -92.264547 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -408.406673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.406673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.411524 (E_RNA) where: Base-Base interactions energy: -271.632 where: short stacking energy: -135.417 Base-Backbone interact. energy: -1.204 local terms energy: -135.575495 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -35.972 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -407.641911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.641911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.672933 (E_RNA) where: Base-Base interactions energy: -270.483 where: short stacking energy: -127.531 Base-Backbone interact. energy: -0.009 local terms energy: -137.180971 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -376.675051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.675051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.763332 (E_RNA) where: Base-Base interactions energy: -249.282 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.476 local terms energy: -127.005915 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -381.049897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.049897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.100770 (E_RNA) where: Base-Base interactions energy: -259.061 where: short stacking energy: -114.429 Base-Backbone interact. energy: -0.193 local terms energy: -121.846770 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -32.636 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -318.620489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.620489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.047687 (E_RNA) where: Base-Base interactions energy: -193.587 where: short stacking energy: -98.632 Base-Backbone interact. energy: -0.805 local terms energy: -124.655380 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -315.829065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.829065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.922064 (E_RNA) where: Base-Base interactions energy: -202.837 where: short stacking energy: -107.174 Base-Backbone interact. energy: -0.062 local terms energy: -113.023811 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -31.249 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: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -307.191145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.191145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.198009 (E_RNA) where: Base-Base interactions energy: -205.652 where: short stacking energy: -96.042 Base-Backbone interact. energy: -0.142 local terms energy: -101.404590 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -316.995427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.995427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.163703 (E_RNA) where: Base-Base interactions energy: -214.611 where: short stacking energy: -95.886 Base-Backbone interact. energy: -0.253 local terms energy: -102.299491 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -260.287020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.287020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.311661 (E_RNA) where: Base-Base interactions energy: -174.909 where: short stacking energy: -80.622 Base-Backbone interact. energy: -0.530 local terms energy: -84.872725 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -13.444 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -242.606462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.606462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.759719 (E_RNA) where: Base-Base interactions energy: -150.404 where: short stacking energy: -74.864 Base-Backbone interact. energy: 1.109 local terms energy: -93.464661 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -405.942603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.942603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.041950 (E_RNA) where: Base-Base interactions energy: -275.531 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.075 local terms energy: -130.435953 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -402.041958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.041958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.093500 (E_RNA) where: Base-Base interactions energy: -264.690 where: short stacking energy: -130.799 Base-Backbone interact. energy: -0.330 local terms energy: -137.073253 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -38.058 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -380.562821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.562821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.624941 (E_RNA) where: Base-Base interactions energy: -256.453 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.493 local terms energy: -123.678443 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -34.589 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: 177 Temperature: 1.050000 Total energy: -363.829321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.829321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.116452 (E_RNA) where: Base-Base interactions energy: -239.457 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.003 local terms energy: -124.657035 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -325.009075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.151064 (E_RNA) where: Base-Base interactions energy: -210.558 where: short stacking energy: -106.503 Base-Backbone interact. energy: -0.879 local terms energy: -113.714027 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -332.168960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.168960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.319816 (E_RNA) where: Base-Base interactions energy: -225.935 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.071 local terms energy: -106.314091 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -27.577 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: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -301.873864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.873864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.977737 (E_RNA) where: Base-Base interactions energy: -192.866 where: short stacking energy: -91.864 Base-Backbone interact. energy: 0.146 local terms energy: -109.257653 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -303.382082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.382082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.472149 (E_RNA) where: Base-Base interactions energy: -201.575 where: short stacking energy: -93.904 Base-Backbone interact. energy: 0.540 local terms energy: -102.436754 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -25.236 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: 177 Temperature: 1.300000 Total energy: -266.705533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.705533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.504430 (E_RNA) where: Base-Base interactions energy: -178.579 where: short stacking energy: -83.259 Base-Backbone interact. energy: -0.554 local terms energy: -88.371142 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.799 (S_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: 177 Temperature: 1.350000 Total energy: -255.374605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.374605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.680014 (E_RNA) where: Base-Base interactions energy: -164.163 where: short stacking energy: -77.985 Base-Backbone interact. energy: -0.346 local terms energy: -91.171463 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -402.910280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.910280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.913046 (E_RNA) where: Base-Base interactions energy: -269.890 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.738 local terms energy: -132.285207 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -37.716 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: 178 Temperature: 0.950000 Total energy: -401.858391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.858391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.881793 (E_RNA) where: Base-Base interactions energy: -265.995 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.001 local terms energy: -135.886567 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -37.066 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: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -379.097620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.097620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.357793 (E_RNA) where: Base-Base interactions energy: -260.399 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.486 local terms energy: -118.472361 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -389.555431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.555431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.797806 (E_RNA) where: Base-Base interactions energy: -268.010 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.067 local terms energy: -121.720812 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -34.780 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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -357.380383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.380383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.389523 (E_RNA) where: Base-Base interactions energy: -247.365 where: short stacking energy: -110.866 Base-Backbone interact. energy: -0.098 local terms energy: -109.926530 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -347.130086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.130086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.131369 (E_RNA) where: Base-Base interactions energy: -229.834 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.570 local terms energy: -116.726815 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -30.697 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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -313.788604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.788604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.217090 (E_RNA) where: Base-Base interactions energy: -200.968 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.061 local terms energy: -113.188289 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -310.722107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.722107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.909433 (E_RNA) where: Base-Base interactions energy: -199.765 where: short stacking energy: -102.184 Base-Backbone interact. energy: -0.307 local terms energy: -110.837379 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -30.616 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: 178 Temperature: 1.300000 Total energy: -283.999388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.999388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.570407 (E_RNA) where: Base-Base interactions energy: -186.140 where: short stacking energy: -99.934 Base-Backbone interact. energy: -0.450 local terms energy: -97.980448 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -21.343 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: 178 Temperature: 1.350000 Total energy: -271.537642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.537642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.567329 (E_RNA) where: Base-Base interactions energy: -168.561 where: short stacking energy: -71.698 Base-Backbone interact. energy: -1.023 local terms energy: -101.983783 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -409.035871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.035871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.264474 (E_RNA) where: Base-Base interactions energy: -274.899 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.122 local terms energy: -134.244277 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -406.431767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.431767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.452447 (E_RNA) where: Base-Base interactions energy: -277.024 where: short stacking energy: -132.199 Base-Backbone interact. energy: 0.520 local terms energy: -129.948354 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -398.068658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.068658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.159385 (E_RNA) where: Base-Base interactions energy: -262.304 where: short stacking energy: -124.560 Base-Backbone interact. energy: -0.525 local terms energy: -135.330459 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -39.353 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: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -392.288334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.288334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340299 (E_RNA) where: Base-Base interactions energy: -261.098 where: short stacking energy: -127.850 Base-Backbone interact. energy: -0.476 local terms energy: -130.766295 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -371.998185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.998185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.133221 (E_RNA) where: Base-Base interactions energy: -256.702 where: short stacking energy: -113.406 Base-Backbone interact. energy: -1.223 local terms energy: -114.208161 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -28.788 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -339.976788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.976788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.979791 (E_RNA) where: Base-Base interactions energy: -229.243 where: short stacking energy: -108.452 Base-Backbone interact. energy: -0.138 local terms energy: -110.598441 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -314.012546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.012546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.061432 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -92.372 Base-Backbone interact. energy: -0.381 local terms energy: -102.028745 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -322.594464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.594464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.828197 (E_RNA) where: Base-Base interactions energy: -217.752 where: short stacking energy: -110.868 Base-Backbone interact. energy: -0.025 local terms energy: -105.051614 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -274.957300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.957300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.342822 (E_RNA) where: Base-Base interactions energy: -180.574 where: short stacking energy: -88.765 Base-Backbone interact. energy: -0.765 local terms energy: -94.003940 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -251.080055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.080055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.163359 (E_RNA) where: Base-Base interactions energy: -169.521 where: short stacking energy: -75.399 Base-Backbone interact. energy: -0.372 local terms energy: -81.270420 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -11.951 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -409.078590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.078590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.176031 (E_RNA) where: Base-Base interactions energy: -275.707 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.869 local terms energy: -132.600934 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -40.086 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -402.740637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.740637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.740637 (E_RNA) where: Base-Base interactions energy: -273.798 where: short stacking energy: -141.877 Base-Backbone interact. energy: 0.691 local terms energy: -129.633246 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -40.278 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: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -384.199148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.199148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.214071 (E_RNA) where: Base-Base interactions energy: -265.882 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.292 local terms energy: -118.040548 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -33.889 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: 180 Temperature: 1.050000 Total energy: -390.677921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.677921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.687170 (E_RNA) where: Base-Base interactions energy: -261.452 where: short stacking energy: -125.703 Base-Backbone interact. energy: -0.084 local terms energy: -129.151402 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.405 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -373.499703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.499703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.696071 (E_RNA) where: Base-Base interactions energy: -260.470 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.543 local terms energy: -112.682964 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -37.907 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: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -341.930144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.930144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.210585 (E_RNA) where: Base-Base interactions energy: -219.714 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.176 local terms energy: -122.321410 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.983 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -344.663522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.663522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.674331 (E_RNA) where: Base-Base interactions energy: -231.000 where: short stacking energy: -113.188 Base-Backbone interact. energy: -0.430 local terms energy: -113.244612 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -300.411328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.411328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.464141 (E_RNA) where: Base-Base interactions energy: -197.692 where: short stacking energy: -87.952 Base-Backbone interact. energy: 1.183 local terms energy: -103.954994 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -26.603 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: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -257.216777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.216777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.492100 (E_RNA) where: Base-Base interactions energy: -167.467 where: short stacking energy: -90.258 Base-Backbone interact. energy: -0.378 local terms energy: -89.647077 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -17.012 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: 180 Temperature: 1.350000 Total energy: -265.736616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.736616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.103772 (E_RNA) where: Base-Base interactions energy: -166.749 where: short stacking energy: -84.356 Base-Backbone interact. energy: -0.633 local terms energy: -98.721630 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -21.509 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: 181 Temperature: 0.900000 Total energy: -407.004850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.004850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.038652 (E_RNA) where: Base-Base interactions energy: -268.214 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.395 local terms energy: -138.430134 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -37.722 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -407.231076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.231076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.231076 (E_RNA) where: Base-Base interactions energy: -276.940 where: short stacking energy: -132.168 Base-Backbone interact. energy: 1.085 local terms energy: -131.375876 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -370.406993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.406993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.459317 (E_RNA) where: Base-Base interactions energy: -247.472 where: short stacking energy: -113.479 Base-Backbone interact. energy: -1.021 local terms energy: -121.965670 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -379.801654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.801654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.865198 (E_RNA) where: Base-Base interactions energy: -261.665 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.664 local terms energy: -117.536765 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -36.200 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -378.886898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.886898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.902363 (E_RNA) where: Base-Base interactions energy: -250.965 where: short stacking energy: -130.799 Base-Backbone interact. energy: 0.470 local terms energy: -128.407685 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -39.341 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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -342.791164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.791164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.039153 (E_RNA) where: Base-Base interactions energy: -241.600 where: short stacking energy: -110.714 Base-Backbone interact. energy: -0.776 local terms energy: -100.663020 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -28.572 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -335.572499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.572499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.572499 (E_RNA) where: Base-Base interactions energy: -231.531 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.650 local terms energy: -103.392271 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -284.359963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.359963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.546125 (E_RNA) where: Base-Base interactions energy: -189.519 where: short stacking energy: -84.395 Base-Backbone interact. energy: -0.004 local terms energy: -95.023250 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -16.969 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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -270.729818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.729818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.998607 (E_RNA) where: Base-Base interactions energy: -182.738 where: short stacking energy: -88.444 Base-Backbone interact. energy: -0.352 local terms energy: -87.908980 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -22.213 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: 181 Temperature: 1.350000 Total energy: -234.310293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.310293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.386808 (E_RNA) where: Base-Base interactions energy: -138.815 where: short stacking energy: -62.418 Base-Backbone interact. energy: -0.249 local terms energy: -95.322168 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -12.756 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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -406.944799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.944799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.999004 (E_RNA) where: Base-Base interactions energy: -279.058 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.369 local terms energy: -127.571989 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -37.125 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -401.537207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.537207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.678590 (E_RNA) where: Base-Base interactions energy: -267.058 where: short stacking energy: -130.204 Base-Backbone interact. energy: -1.298 local terms energy: -133.322611 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -374.000035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.000035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.018284 (E_RNA) where: Base-Base interactions energy: -244.524 where: short stacking energy: -115.127 Base-Backbone interact. energy: -1.124 local terms energy: -128.370737 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -33.469 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -390.357607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.357607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376369 (E_RNA) where: Base-Base interactions energy: -264.499 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.166 local terms energy: -125.710900 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -359.734520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.734520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.824046 (E_RNA) where: Base-Base interactions energy: -243.761 where: short stacking energy: -108.111 Base-Backbone interact. energy: -0.064 local terms energy: -115.999238 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -357.514757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.514757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.613436 (E_RNA) where: Base-Base interactions energy: -249.791 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.056 local terms energy: -107.766049 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -28.402 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -297.905041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.905041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.282681 (E_RNA) where: Base-Base interactions energy: -196.906 where: short stacking energy: -90.998 Base-Backbone interact. energy: 0.202 local terms energy: -101.578318 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -306.343305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.343305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.413949 (E_RNA) where: Base-Base interactions energy: -201.115 where: short stacking energy: -104.487 Base-Backbone interact. energy: 0.819 local terms energy: -106.117367 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -28.318 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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -301.765288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.765288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.862894 (E_RNA) where: Base-Base interactions energy: -204.339 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.902 local terms energy: -96.621284 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -22.088 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -245.652310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.652310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.715798 (E_RNA) where: Base-Base interactions energy: -164.721 where: short stacking energy: -78.277 Base-Backbone interact. energy: 3.190 local terms energy: -84.184475 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -14.109 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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -410.578572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.578572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639816 (E_RNA) where: Base-Base interactions energy: -270.788 where: short stacking energy: -134.977 Base-Backbone interact. energy: 0.046 local terms energy: -139.897392 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -40.748 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: 183 Temperature: 0.950000 Total energy: -402.952335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.952335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.966443 (E_RNA) where: Base-Base interactions energy: -270.114 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.545 local terms energy: -132.307164 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -383.241368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.241368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.241368 (E_RNA) where: Base-Base interactions energy: -251.145 where: short stacking energy: -115.289 Base-Backbone interact. energy: 0.863 local terms energy: -132.959577 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.000 (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: 183 Temperature: 1.050000 Total energy: -397.724662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.724662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.893198 (E_RNA) where: Base-Base interactions energy: -270.264 where: short stacking energy: -123.882 Base-Backbone interact. energy: 1.050 local terms energy: -128.678611 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -36.663 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: 183 Temperature: 1.100000 Total energy: -346.481255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.481255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.526467 (E_RNA) where: Base-Base interactions energy: -231.743 where: short stacking energy: -106.380 Base-Backbone interact. energy: -0.426 local terms energy: -114.357494 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -30.352 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: 183 Temperature: 1.150000 Total energy: -373.452850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.452850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.635222 (E_RNA) where: Base-Base interactions energy: -259.460 where: short stacking energy: -119.092 Base-Backbone interact. energy: -0.324 local terms energy: -113.850836 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -34.149 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -299.630052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.630052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.762086 (E_RNA) where: Base-Base interactions energy: -189.218 where: short stacking energy: -91.568 Base-Backbone interact. energy: -1.188 local terms energy: -109.355948 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -18.919 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -308.500117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.500117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.504701 (E_RNA) where: Base-Base interactions energy: -203.708 where: short stacking energy: -91.167 Base-Backbone interact. energy: -0.756 local terms energy: -104.041506 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -23.603 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -315.185091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.185091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.200075 (E_RNA) where: Base-Base interactions energy: -206.442 where: short stacking energy: -103.348 Base-Backbone interact. energy: -0.012 local terms energy: -108.745937 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -269.374945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.374945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.391286 (E_RNA) where: Base-Base interactions energy: -169.516 where: short stacking energy: -74.183 Base-Backbone interact. energy: -0.260 local terms energy: -99.614607 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -412.688862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.688862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.717881 (E_RNA) where: Base-Base interactions energy: -273.753 where: short stacking energy: -130.214 Base-Backbone interact. energy: -0.793 local terms energy: -138.172078 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -40.966 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -397.435183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.435183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.502402 (E_RNA) where: Base-Base interactions energy: -265.185 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.021 local terms energy: -132.296339 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -373.146893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.146893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.297798 (E_RNA) where: Base-Base interactions energy: -249.764 where: short stacking energy: -123.515 Base-Backbone interact. energy: -0.167 local terms energy: -123.366811 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -363.850493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.850493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.922425 (E_RNA) where: Base-Base interactions energy: -243.990 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.019 local terms energy: -119.912757 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -29.757 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: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -368.844151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.844151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.958299 (E_RNA) where: Base-Base interactions energy: -249.726 where: short stacking energy: -117.473 Base-Backbone interact. energy: -1.132 local terms energy: -118.100053 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -305.303202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.303202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.886042 (E_RNA) where: Base-Base interactions energy: -202.383 where: short stacking energy: -97.803 Base-Backbone interact. energy: -0.560 local terms energy: -102.943080 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -290.961590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.961590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.078790 (E_RNA) where: Base-Base interactions energy: -196.588 where: short stacking energy: -89.857 Base-Backbone interact. energy: -0.952 local terms energy: -93.539362 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -21.994 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: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -296.979293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.979293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.008278 (E_RNA) where: Base-Base interactions energy: -187.565 where: short stacking energy: -88.512 Base-Backbone interact. energy: -0.407 local terms energy: -109.036304 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -269.814333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.814333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.927007 (E_RNA) where: Base-Base interactions energy: -170.964 where: short stacking energy: -72.886 Base-Backbone interact. energy: -0.070 local terms energy: -98.892669 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -16.985 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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -291.884976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.884976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.091117 (E_RNA) where: Base-Base interactions energy: -190.502 where: short stacking energy: -99.555 Base-Backbone interact. energy: -0.009 local terms energy: -101.579545 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -24.538 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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -402.287882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.287882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.343654 (E_RNA) where: Base-Base interactions energy: -268.428 where: short stacking energy: -128.468 Base-Backbone interact. energy: -0.501 local terms energy: -133.414661 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -39.770 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: 185 Temperature: 0.950000 Total energy: -407.539469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.539469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.596365 (E_RNA) where: Base-Base interactions energy: -270.689 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.641 local terms energy: -136.266494 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -375.868140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.868140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.868140 (E_RNA) where: Base-Base interactions energy: -251.830 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.787 local terms energy: -123.251746 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -373.229282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.229282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.238770 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.519 local terms energy: -119.266822 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -38.588 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -352.621202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.621202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.697615 (E_RNA) where: Base-Base interactions energy: -244.652 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.705 local terms energy: -107.340783 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -354.104842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.104842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.194990 (E_RNA) where: Base-Base interactions energy: -236.899 where: short stacking energy: -102.451 Base-Backbone interact. energy: -0.296 local terms energy: -116.999996 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -32.802 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: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -270.388192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.388192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.462593 (E_RNA) where: Base-Base interactions energy: -177.290 where: short stacking energy: -76.496 Base-Backbone interact. energy: -0.949 local terms energy: -92.223900 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -302.100435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.100435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.128414 (E_RNA) where: Base-Base interactions energy: -202.506 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.124 local terms energy: -99.498612 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -274.755910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.755910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.800256 (E_RNA) where: Base-Base interactions energy: -186.407 where: short stacking energy: -98.618 Base-Backbone interact. energy: -0.616 local terms energy: -87.777067 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -23.042 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -283.176057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.176057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.258554 (E_RNA) where: Base-Base interactions energy: -180.326 where: short stacking energy: -84.539 Base-Backbone interact. energy: -0.220 local terms energy: -102.713090 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -397.993833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.993833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.003360 (E_RNA) where: Base-Base interactions energy: -261.717 where: short stacking energy: -121.539 Base-Backbone interact. energy: -1.621 local terms energy: -134.665401 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -38.771 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: 186 Temperature: 0.950000 Total energy: -405.684563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.684563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.703558 (E_RNA) where: Base-Base interactions energy: -272.932 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.009 local terms energy: -132.762190 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.879 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: 186 Temperature: 1.000000 Total energy: -395.488119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.488119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.530715 (E_RNA) where: Base-Base interactions energy: -264.219 where: short stacking energy: -112.677 Base-Backbone interact. energy: -1.163 local terms energy: -130.148642 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -39.962 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -386.324854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.324854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.354448 (E_RNA) where: Base-Base interactions energy: -252.794 where: short stacking energy: -114.228 Base-Backbone interact. energy: -1.060 local terms energy: -132.501077 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -38.112 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: 186 Temperature: 1.100000 Total energy: -351.357518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.357518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.070606 (E_RNA) where: Base-Base interactions energy: -243.434 where: short stacking energy: -109.870 Base-Backbone interact. energy: -0.001 local terms energy: -108.634968 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -316.839834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.839834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.905259 (E_RNA) where: Base-Base interactions energy: -200.690 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.169 local terms energy: -116.046003 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -28.524 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: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -311.538276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.538276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.565285 (E_RNA) where: Base-Base interactions energy: -208.169 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.328 local terms energy: -103.068391 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -300.060180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.060180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.164940 (E_RNA) where: Base-Base interactions energy: -194.897 where: short stacking energy: -85.445 Base-Backbone interact. energy: -0.901 local terms energy: -104.366391 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -21.529 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: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -286.635560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.635560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.674568 (E_RNA) where: Base-Base interactions energy: -187.272 where: short stacking energy: -92.486 Base-Backbone interact. energy: -0.660 local terms energy: -98.742134 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -20.968 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: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -264.213976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.213976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.803228 (E_RNA) where: Base-Base interactions energy: -165.990 where: short stacking energy: -84.330 Base-Backbone interact. energy: 0.297 local terms energy: -99.111136 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -17.340 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -394.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.753779 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.327 local terms energy: -126.431884 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -408.012704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.012704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.012704 (E_RNA) where: Base-Base interactions energy: -275.821 where: short stacking energy: -121.861 Base-Backbone interact. energy: -0.904 local terms energy: -131.288281 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -399.246443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.246443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.310713 (E_RNA) where: Base-Base interactions energy: -263.436 where: short stacking energy: -121.775 Base-Backbone interact. energy: 0.203 local terms energy: -136.077645 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -36.993 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: 187 Temperature: 1.050000 Total energy: -382.265460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.265460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.308343 (E_RNA) where: Base-Base interactions energy: -249.063 where: short stacking energy: -119.061 Base-Backbone interact. energy: -1.215 local terms energy: -132.030246 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -37.716 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -348.099705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.099705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.110613 (E_RNA) where: Base-Base interactions energy: -229.392 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.170 local terms energy: -118.547971 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -34.150 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: 187 Temperature: 1.150000 Total energy: -326.420782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.420782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.622351 (E_RNA) where: Base-Base interactions energy: -221.396 where: short stacking energy: -102.635 Base-Backbone interact. energy: -0.698 local terms energy: -104.528872 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -284.781535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.781535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.964885 (E_RNA) where: Base-Base interactions energy: -191.549 where: short stacking energy: -90.417 Base-Backbone interact. energy: 0.384 local terms energy: -93.800198 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -17.207 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: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -294.571288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.571288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.672858 (E_RNA) where: Base-Base interactions energy: -198.405 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.943 local terms energy: -95.324654 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -19.339 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: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -270.726461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.726461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.786958 (E_RNA) where: Base-Base interactions energy: -170.396 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.581 local terms energy: -99.810169 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -257.013472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.013472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.222880 (E_RNA) where: Base-Base interactions energy: -171.446 where: short stacking energy: -76.902 Base-Backbone interact. energy: 0.434 local terms energy: -86.210607 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -15.158 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: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -390.036151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.036151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.040514 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -124.672 Base-Backbone interact. energy: -0.043 local terms energy: -126.231602 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -37.491 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -397.779035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.779035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.779035 (E_RNA) where: Base-Base interactions energy: -267.011 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.000 local terms energy: -130.767707 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: -0.000 (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: 188 Temperature: 1.000000 Total energy: -383.169307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.169307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.283979 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -121.438 Base-Backbone interact. energy: -0.716 local terms energy: -120.892312 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -368.219160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.219160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.271017 (E_RNA) where: Base-Base interactions energy: -245.231 where: short stacking energy: -125.903 Base-Backbone interact. energy: -0.051 local terms energy: -122.989008 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -37.360 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: 188 Temperature: 1.100000 Total energy: -356.736842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.736842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.764110 (E_RNA) where: Base-Base interactions energy: -244.047 where: short stacking energy: -122.602 Base-Backbone interact. energy: -0.568 local terms energy: -112.148525 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -335.861651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.861651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.870301 (E_RNA) where: Base-Base interactions energy: -228.734 where: short stacking energy: -108.050 Base-Backbone interact. energy: -0.225 local terms energy: -106.912198 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -304.286687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.286687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.347043 (E_RNA) where: Base-Base interactions energy: -208.587 where: short stacking energy: -96.457 Base-Backbone interact. energy: -0.006 local terms energy: -95.754160 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -311.719445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.719445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.823387 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -96.413 Base-Backbone interact. energy: 0.096 local terms energy: -102.127916 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -25.292 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: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -262.703090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.703090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.933474 (E_RNA) where: Base-Base interactions energy: -178.378 where: short stacking energy: -86.569 Base-Backbone interact. energy: -1.541 local terms energy: -83.014463 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -263.520074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.520074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.578595 (E_RNA) where: Base-Base interactions energy: -177.293 where: short stacking energy: -84.457 Base-Backbone interact. energy: -1.005 local terms energy: -85.281141 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -402.801102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.801102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.839950 (E_RNA) where: Base-Base interactions energy: -268.708 where: short stacking energy: -139.614 Base-Backbone interact. energy: -0.321 local terms energy: -133.810737 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -400.510939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.510939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.529605 (E_RNA) where: Base-Base interactions energy: -266.973 where: short stacking energy: -129.491 Base-Backbone interact. energy: -0.575 local terms energy: -132.981638 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -39.466 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: 189 Temperature: 1.000000 Total energy: -380.444939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.444939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.464429 (E_RNA) where: Base-Base interactions energy: -259.087 where: short stacking energy: -125.690 Base-Backbone interact. energy: -0.120 local terms energy: -121.257341 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -35.105 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: 189 Temperature: 1.050000 Total energy: -354.196003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.196003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.201164 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.254 local terms energy: -120.749337 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -32.370 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -357.944330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.944330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.025887 (E_RNA) where: Base-Base interactions energy: -242.393 where: short stacking energy: -111.698 Base-Backbone interact. energy: -1.142 local terms energy: -114.490999 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -32.896 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: 189 Temperature: 1.150000 Total energy: -342.233360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.233360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.392950 (E_RNA) where: Base-Base interactions energy: -227.737 where: short stacking energy: -99.398 Base-Backbone interact. energy: -0.183 local terms energy: -114.472701 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -348.548866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.548866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.617576 (E_RNA) where: Base-Base interactions energy: -242.700 where: short stacking energy: -117.659 Base-Backbone interact. energy: 0.177 local terms energy: -106.094588 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -29.966 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -293.027534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.027534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.113484 (E_RNA) where: Base-Base interactions energy: -197.272 where: short stacking energy: -95.218 Base-Backbone interact. energy: 0.150 local terms energy: -95.990722 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -24.541 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -298.518069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.518069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.642854 (E_RNA) where: Base-Base interactions energy: -198.503 where: short stacking energy: -91.951 Base-Backbone interact. energy: -0.145 local terms energy: -99.994334 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -26.856 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: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -268.303803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.303803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.559497 (E_RNA) where: Base-Base interactions energy: -199.333 where: short stacking energy: -94.990 Base-Backbone interact. energy: 0.611 local terms energy: -69.837753 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -1.265 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -409.151885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.151885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.198439 (E_RNA) where: Base-Base interactions energy: -280.237 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.649 local terms energy: -128.311956 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -385.046132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.046132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.097752 (E_RNA) where: Base-Base interactions energy: -251.879 where: short stacking energy: -117.904 Base-Backbone interact. energy: -0.735 local terms energy: -132.483701 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -35.653 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -400.482133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.482133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.528148 (E_RNA) where: Base-Base interactions energy: -270.039 where: short stacking energy: -128.646 Base-Backbone interact. energy: -0.018 local terms energy: -130.470907 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -378.531435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.531435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.581771 (E_RNA) where: Base-Base interactions energy: -259.205 where: short stacking energy: -124.580 Base-Backbone interact. energy: -0.368 local terms energy: -119.007989 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -36.808 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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -335.256670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.256670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.279913 (E_RNA) where: Base-Base interactions energy: -218.845 where: short stacking energy: -104.677 Base-Backbone interact. energy: 1.214 local terms energy: -117.649136 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -29.655 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: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -325.158515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.158515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.206747 (E_RNA) where: Base-Base interactions energy: -225.900 where: short stacking energy: -106.926 Base-Backbone interact. energy: -0.143 local terms energy: -99.164624 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -25.087 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: 190 Temperature: 1.200000 Total energy: -349.256038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.256038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.277856 (E_RNA) where: Base-Base interactions energy: -238.814 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.259 local terms energy: -110.205501 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -34.989 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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -284.669940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.669940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.914680 (E_RNA) where: Base-Base interactions energy: -184.931 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.952 local terms energy: -99.032069 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -18.823 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -300.140127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.140127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.235921 (E_RNA) where: Base-Base interactions energy: -200.967 where: short stacking energy: -92.977 Base-Backbone interact. energy: 0.611 local terms energy: -99.879495 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -19.606 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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -279.046387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.046387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.403786 (E_RNA) where: Base-Base interactions energy: -181.812 where: short stacking energy: -88.681 Base-Backbone interact. energy: -0.610 local terms energy: -96.981882 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -405.065554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.065554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.104978 (E_RNA) where: Base-Base interactions energy: -272.656 where: short stacking energy: -125.822 Base-Backbone interact. energy: -0.589 local terms energy: -131.859881 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -408.058747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.058747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.113006 (E_RNA) where: Base-Base interactions energy: -276.180 where: short stacking energy: -128.034 Base-Backbone interact. energy: 0.306 local terms energy: -132.239324 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -368.272652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.272652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.383788 (E_RNA) where: Base-Base interactions energy: -241.731 where: short stacking energy: -114.582 Base-Backbone interact. energy: -0.198 local terms energy: -126.454416 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -35.091 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -367.842475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.842475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.014821 (E_RNA) where: Base-Base interactions energy: -253.584 where: short stacking energy: -119.177 Base-Backbone interact. energy: -0.282 local terms energy: -114.148158 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -332.061565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.061565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.242551 (E_RNA) where: Base-Base interactions energy: -214.050 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.014 local terms energy: -118.178280 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -32.186 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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -343.277424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.277424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.381600 (E_RNA) where: Base-Base interactions energy: -246.368 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.335 local terms energy: -96.677963 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -29.921 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -299.160624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.160624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.537162 (E_RNA) where: Base-Base interactions energy: -202.462 where: short stacking energy: -96.703 Base-Backbone interact. energy: -0.276 local terms energy: -96.799358 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -320.684041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.684041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.811623 (E_RNA) where: Base-Base interactions energy: -215.931 where: short stacking energy: -105.042 Base-Backbone interact. energy: -0.260 local terms energy: -104.620658 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -299.730494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.730494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.814334 (E_RNA) where: Base-Base interactions energy: -193.559 where: short stacking energy: -104.289 Base-Backbone interact. energy: -0.228 local terms energy: -106.026447 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -27.397 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: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -232.680448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.680448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.900401 (E_RNA) where: Base-Base interactions energy: -145.495 where: short stacking energy: -68.538 Base-Backbone interact. energy: -0.551 local terms energy: -86.854068 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -407.529358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.529358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.568657 (E_RNA) where: Base-Base interactions energy: -268.800 where: short stacking energy: -132.255 Base-Backbone interact. energy: -0.388 local terms energy: -138.380946 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -409.328026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.328026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.334025 (E_RNA) where: Base-Base interactions energy: -284.464 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.575 local terms energy: -124.295160 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -36.134 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: 192 Temperature: 1.000000 Total energy: -381.863214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.863214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.993051 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -124.736 Base-Backbone interact. energy: -1.672 local terms energy: -129.990202 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -36.667 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -368.461786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.461786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.561599 (E_RNA) where: Base-Base interactions energy: -254.016 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.068 local terms energy: -114.478351 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -343.930778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.930778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.930778 (E_RNA) where: Base-Base interactions energy: -232.893 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.836 local terms energy: -110.202232 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.150000 Total energy: -326.318059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.318059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.577010 (E_RNA) where: Base-Base interactions energy: -222.101 where: short stacking energy: -100.909 Base-Backbone interact. energy: -0.065 local terms energy: -104.411156 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -307.584833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.584833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.822575 (E_RNA) where: Base-Base interactions energy: -207.854 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.914 local terms energy: -99.054983 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -23.724 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -299.250006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.250006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.469851 (E_RNA) where: Base-Base interactions energy: -196.702 where: short stacking energy: -97.303 Base-Backbone interact. energy: -0.285 local terms energy: -102.483474 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -252.848641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.848641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.910700 (E_RNA) where: Base-Base interactions energy: -161.503 where: short stacking energy: -77.454 Base-Backbone interact. energy: -0.207 local terms energy: -91.201061 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -270.279014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.279014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.360568 (E_RNA) where: Base-Base interactions energy: -167.740 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.672 local terms energy: -101.948055 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -398.256781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.256781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.386914 (E_RNA) where: Base-Base interactions energy: -262.436 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.104 local terms energy: -135.846899 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -405.236580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.236580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.562126 (E_RNA) where: Base-Base interactions energy: -273.844 where: short stacking energy: -133.870 Base-Backbone interact. energy: 0.966 local terms energy: -132.683560 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -37.952 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: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -379.561130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.561130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.626357 (E_RNA) where: Base-Base interactions energy: -247.052 where: short stacking energy: -129.457 Base-Backbone interact. energy: -0.268 local terms energy: -132.307003 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -383.030725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.030725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.188212 (E_RNA) where: Base-Base interactions energy: -254.490 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.613 local terms energy: -128.085180 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -360.749539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.749539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.749539 (E_RNA) where: Base-Base interactions energy: -236.437 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.054 local terms energy: -124.258622 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -318.414641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.414641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.492879 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -99.022 Base-Backbone interact. energy: -0.030 local terms energy: -109.950726 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -25.914 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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -305.200013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.200013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.218892 (E_RNA) where: Base-Base interactions energy: -208.388 where: short stacking energy: -99.117 Base-Backbone interact. energy: -0.078 local terms energy: -96.753507 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -311.288573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.288573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.306073 (E_RNA) where: Base-Base interactions energy: -202.580 where: short stacking energy: -92.706 Base-Backbone interact. energy: -0.043 local terms energy: -108.682137 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -24.185 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -278.285317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.285317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.534847 (E_RNA) where: Base-Base interactions energy: -185.856 where: short stacking energy: -90.645 Base-Backbone interact. energy: -0.136 local terms energy: -92.541938 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -25.406 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: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -253.402363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.402363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.788433 (E_RNA) where: Base-Base interactions energy: -154.337 where: short stacking energy: -69.706 Base-Backbone interact. energy: -2.403 local terms energy: -97.048086 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -411.386028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.386028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.438917 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -137.159 Base-Backbone interact. energy: -0.628 local terms energy: -139.696181 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -38.523 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -415.295739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.295739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.369478 (E_RNA) where: Base-Base interactions energy: -277.200 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.009 local terms energy: -138.160246 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -41.658 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: 194 Temperature: 1.000000 Total energy: -397.049850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.049850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.144952 (E_RNA) where: Base-Base interactions energy: -259.394 where: short stacking energy: -123.630 Base-Backbone interact. energy: -0.308 local terms energy: -137.442988 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -38.732 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -372.635021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.635021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.635021 (E_RNA) where: Base-Base interactions energy: -247.289 where: short stacking energy: -120.727 Base-Backbone interact. energy: 0.721 local terms energy: -126.067147 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -370.523001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.523001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.633590 (E_RNA) where: Base-Base interactions energy: -248.961 where: short stacking energy: -122.107 Base-Backbone interact. energy: -0.538 local terms energy: -121.134685 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -343.207890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.207890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.416482 (E_RNA) where: Base-Base interactions energy: -228.050 where: short stacking energy: -110.844 Base-Backbone interact. energy: -0.256 local terms energy: -115.110572 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -323.328078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.328078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.425920 (E_RNA) where: Base-Base interactions energy: -215.139 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.010 local terms energy: -108.276553 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -27.891 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: 194 Temperature: 1.250000 Total energy: -318.853839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.853839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.887311 (E_RNA) where: Base-Base interactions energy: -211.872 where: short stacking energy: -105.133 Base-Backbone interact. energy: -0.597 local terms energy: -106.418501 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -25.955 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -270.053489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.053489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.143939 (E_RNA) where: Base-Base interactions energy: -192.889 where: short stacking energy: -101.665 Base-Backbone interact. energy: -0.952 local terms energy: -76.302909 where: bonds (distance) C4'-P energy: -4.962 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -257.610086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.610086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.680784 (E_RNA) where: Base-Base interactions energy: -174.796 where: short stacking energy: -83.745 Base-Backbone interact. energy: 0.602 local terms energy: -83.487237 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -16.944 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: 195 Temperature: 0.900000 Total energy: -412.339025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.339025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.430159 (E_RNA) where: Base-Base interactions energy: -275.305 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.665 local terms energy: -136.459895 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -401.548162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.548162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.550344 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.123 local terms energy: -135.461384 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -37.749 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -395.497462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.497462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.723278 (E_RNA) where: Base-Base interactions energy: -265.971 where: short stacking energy: -129.374 Base-Backbone interact. energy: -0.697 local terms energy: -129.054613 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.569 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: 195 Temperature: 1.050000 Total energy: -368.490743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.490743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.644934 (E_RNA) where: Base-Base interactions energy: -249.643 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.005 local terms energy: -118.996276 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -350.022535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.022535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.131410 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -108.747 Base-Backbone interact. energy: -0.007 local terms energy: -115.923669 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -31.306 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: 195 Temperature: 1.150000 Total energy: -327.146703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.146703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.414717 (E_RNA) where: Base-Base interactions energy: -227.995 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.630 local terms energy: -98.789848 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -326.421597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.421597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.653642 (E_RNA) where: Base-Base interactions energy: -219.190 where: short stacking energy: -104.394 Base-Backbone interact. energy: -0.141 local terms energy: -107.322283 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -28.107 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -321.250120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.250120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.555208 (E_RNA) where: Base-Base interactions energy: -215.479 where: short stacking energy: -106.719 Base-Backbone interact. energy: 0.031 local terms energy: -106.107860 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -286.214115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.214115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.443632 (E_RNA) where: Base-Base interactions energy: -206.996 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.183 local terms energy: -79.264608 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -270.975547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.975547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.279972 (E_RNA) where: Base-Base interactions energy: -183.455 where: short stacking energy: -99.510 Base-Backbone interact. energy: 0.769 local terms energy: -88.594156 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -22.438 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: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -405.599977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.599977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.764929 (E_RNA) where: Base-Base interactions energy: -271.973 where: short stacking energy: -131.145 Base-Backbone interact. energy: -1.908 local terms energy: -131.883958 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -40.021 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -411.985139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.985139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.997900 (E_RNA) where: Base-Base interactions energy: -277.029 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.330 local terms energy: -134.639086 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -40.769 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -395.690514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.690514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.724963 (E_RNA) where: Base-Base interactions energy: -255.816 where: short stacking energy: -118.629 Base-Backbone interact. energy: -1.447 local terms energy: -138.462245 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.947 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -349.420905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.420905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.577782 (E_RNA) where: Base-Base interactions energy: -225.646 where: short stacking energy: -102.696 Base-Backbone interact. energy: 0.735 local terms energy: -124.667533 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -29.635 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -336.211850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.211850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.320215 (E_RNA) where: Base-Base interactions energy: -228.436 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.962 local terms energy: -106.921557 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -26.676 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -348.917350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.917350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.154127 (E_RNA) where: Base-Base interactions energy: -237.262 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.923 local terms energy: -110.968960 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -35.425 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -323.476706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.476706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.510308 (E_RNA) where: Base-Base interactions energy: -204.844 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.277 local terms energy: -118.389479 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -302.073547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.073547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.252287 (E_RNA) where: Base-Base interactions energy: -191.240 where: short stacking energy: -88.040 Base-Backbone interact. energy: 1.447 local terms energy: -112.459079 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -265.139425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.139425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.180392 (E_RNA) where: Base-Base interactions energy: -172.243 where: short stacking energy: -78.458 Base-Backbone interact. energy: -0.933 local terms energy: -92.005200 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -16.008 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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -275.018900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.018900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.117493 (E_RNA) where: Base-Base interactions energy: -192.617 where: short stacking energy: -89.482 Base-Backbone interact. energy: -0.519 local terms energy: -81.982059 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -23.593 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: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -412.662919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.662919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.675244 (E_RNA) where: Base-Base interactions energy: -274.877 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.360 local terms energy: -137.438235 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -402.621476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.621476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.802866 (E_RNA) where: Base-Base interactions energy: -267.972 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.176 local terms energy: -134.654212 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -390.587948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.587948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.601979 (E_RNA) where: Base-Base interactions energy: -262.211 where: short stacking energy: -116.648 Base-Backbone interact. energy: -1.843 local terms energy: -126.547975 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -34.888 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: 197 Temperature: 1.050000 Total energy: -364.516566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.516566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.581800 (E_RNA) where: Base-Base interactions energy: -238.095 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.039 local terms energy: -126.447606 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.760 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: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -356.679085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.679085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.679085 (E_RNA) where: Base-Base interactions energy: -236.114 where: short stacking energy: -111.869 Base-Backbone interact. energy: -0.517 local terms energy: -120.048316 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: -0.000 (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: 197 Temperature: 1.150000 Total energy: -351.902023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.902023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.988342 (E_RNA) where: Base-Base interactions energy: -239.750 where: short stacking energy: -109.930 Base-Backbone interact. energy: -0.092 local terms energy: -112.146229 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -33.603 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -323.932765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.932765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.955803 (E_RNA) where: Base-Base interactions energy: -219.190 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.964 local terms energy: -103.802069 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -279.445421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.445421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.885137 (E_RNA) where: Base-Base interactions energy: -183.661 where: short stacking energy: -82.793 Base-Backbone interact. energy: -0.208 local terms energy: -96.016853 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -267.747019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.747019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.987961 (E_RNA) where: Base-Base interactions energy: -171.763 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.201 local terms energy: -96.023862 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -271.046863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.046863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.174497 (E_RNA) where: Base-Base interactions energy: -176.142 where: short stacking energy: -82.897 Base-Backbone interact. energy: 0.198 local terms energy: -95.231095 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -408.417806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.417806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.472480 (E_RNA) where: Base-Base interactions energy: -280.084 where: short stacking energy: -139.133 Base-Backbone interact. energy: -0.556 local terms energy: -127.831979 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -404.185773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.185773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.234798 (E_RNA) where: Base-Base interactions energy: -270.182 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.482 local terms energy: -133.570949 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -40.884 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -379.982817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.982817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.049777 (E_RNA) where: Base-Base interactions energy: -257.858 where: short stacking energy: -123.689 Base-Backbone interact. energy: -1.580 local terms energy: -120.612255 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -38.184 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -372.582019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.582019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594540 (E_RNA) where: Base-Base interactions energy: -256.937 where: short stacking energy: -118.224 Base-Backbone interact. energy: -0.032 local terms energy: -115.625433 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -29.693 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: 198 Temperature: 1.100000 Total energy: -375.436243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.436243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.505387 (E_RNA) where: Base-Base interactions energy: -247.197 where: short stacking energy: -116.337 Base-Backbone interact. energy: -0.786 local terms energy: -127.522205 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -331.805697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.805697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.842477 (E_RNA) where: Base-Base interactions energy: -215.090 where: short stacking energy: -97.981 Base-Backbone interact. energy: -0.536 local terms energy: -116.216133 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -27.688 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -284.386396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.386396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.845054 (E_RNA) where: Base-Base interactions energy: -188.684 where: short stacking energy: -87.819 Base-Backbone interact. energy: 1.127 local terms energy: -97.288665 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -308.583880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.583880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.975340 (E_RNA) where: Base-Base interactions energy: -206.976 where: short stacking energy: -87.948 Base-Backbone interact. energy: -0.086 local terms energy: -101.912919 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -278.538395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.538395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.796116 (E_RNA) where: Base-Base interactions energy: -181.652 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.393 local terms energy: -96.750545 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -248.223405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.223405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.281522 (E_RNA) where: Base-Base interactions energy: -173.697 where: short stacking energy: -71.146 Base-Backbone interact. energy: 5.994 local terms energy: -80.577750 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -15.628 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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -407.256140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.256140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.259135 (E_RNA) where: Base-Base interactions energy: -270.712 where: short stacking energy: -127.149 Base-Backbone interact. energy: -0.256 local terms energy: -136.290289 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -38.869 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: 199 Temperature: 0.950000 Total energy: -401.581939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.581939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.769671 (E_RNA) where: Base-Base interactions energy: -270.164 where: short stacking energy: -137.588 Base-Backbone interact. energy: 0.092 local terms energy: -131.698077 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -397.703568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.703568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.994162 (E_RNA) where: Base-Base interactions energy: -267.474 where: short stacking energy: -125.547 Base-Backbone interact. energy: -0.533 local terms energy: -129.986969 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -378.798109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.798109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.846694 (E_RNA) where: Base-Base interactions energy: -258.588 where: short stacking energy: -124.760 Base-Backbone interact. energy: -0.044 local terms energy: -120.214634 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -35.411 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -347.184202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.184202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.299589 (E_RNA) where: Base-Base interactions energy: -233.705 where: short stacking energy: -104.874 Base-Backbone interact. energy: -0.968 local terms energy: -112.626832 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -310.686405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.686405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.867554 (E_RNA) where: Base-Base interactions energy: -192.608 where: short stacking energy: -105.006 Base-Backbone interact. energy: -0.003 local terms energy: -118.256988 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -28.630 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -356.893497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.893497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.317891 (E_RNA) where: Base-Base interactions energy: -228.325 where: short stacking energy: -105.206 Base-Backbone interact. energy: -0.520 local terms energy: -128.473166 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -31.111 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -308.054684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.054684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.071482 (E_RNA) where: Base-Base interactions energy: -203.373 where: short stacking energy: -100.000 Base-Backbone interact. energy: -0.052 local terms energy: -104.647050 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -24.296 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: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -288.263721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.263721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.359655 (E_RNA) where: Base-Base interactions energy: -201.992 where: short stacking energy: -94.152 Base-Backbone interact. energy: 1.165 local terms energy: -87.532223 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -18.604 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: 199 Temperature: 1.350000 Total energy: -265.489427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.489427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.747725 (E_RNA) where: Base-Base interactions energy: -191.795 where: short stacking energy: -91.012 Base-Backbone interact. energy: -1.406 local terms energy: -72.546889 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -16.520 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: 200 Temperature: 0.900000 Total energy: -406.441295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.441295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.466431 (E_RNA) where: Base-Base interactions energy: -269.587 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.005 local terms energy: -136.873738 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -40.809 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -399.345321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.345321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.498125 (E_RNA) where: Base-Base interactions energy: -271.272 where: short stacking energy: -120.589 Base-Backbone interact. energy: 0.613 local terms energy: -128.838836 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -380.714255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.714255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.844242 (E_RNA) where: Base-Base interactions energy: -253.004 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.007 local terms energy: -127.833743 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.529 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -379.760189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.760189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.081139 (E_RNA) where: Base-Base interactions energy: -256.136 where: short stacking energy: -119.772 Base-Backbone interact. energy: -0.104 local terms energy: -123.841274 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -314.686136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.686136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.093414 (E_RNA) where: Base-Base interactions energy: -214.248 where: short stacking energy: -99.930 Base-Backbone interact. energy: -2.148 local terms energy: -98.697312 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -336.307776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.307776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.655798 (E_RNA) where: Base-Base interactions energy: -225.744 where: short stacking energy: -107.867 Base-Backbone interact. energy: -1.389 local terms energy: -109.522249 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -25.148 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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -339.210007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.210007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.286025 (E_RNA) where: Base-Base interactions energy: -233.832 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.254 local terms energy: -105.200753 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -35.564 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: 200 Temperature: 1.250000 Total energy: -325.654768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.654768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.863616 (E_RNA) where: Base-Base interactions energy: -226.878 where: short stacking energy: -103.198 Base-Backbone interact. energy: -0.697 local terms energy: -98.288416 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -269.054294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.054294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.215830 (E_RNA) where: Base-Base interactions energy: -175.740 where: short stacking energy: -80.888 Base-Backbone interact. energy: 0.390 local terms energy: -93.865967 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -19.128 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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -257.017993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.017993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.024805 (E_RNA) where: Base-Base interactions energy: -181.812 where: short stacking energy: -81.071 Base-Backbone interact. energy: -0.285 local terms energy: -74.927929 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -13.722 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -403.544314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.544314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.690895 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.034 local terms energy: -127.451542 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -37.348 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -406.590947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.590947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.885655 (E_RNA) where: Base-Base interactions energy: -273.132 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.657 local terms energy: -133.096103 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -367.681999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.681999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.843821 (E_RNA) where: Base-Base interactions energy: -248.758 where: short stacking energy: -122.829 Base-Backbone interact. energy: -0.439 local terms energy: -118.646243 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -373.132312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.132312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.610719 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -125.990 Base-Backbone interact. energy: -0.101 local terms energy: -118.623423 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -330.295775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.295775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.498765 (E_RNA) where: Base-Base interactions energy: -210.068 where: short stacking energy: -107.992 Base-Backbone interact. energy: 0.917 local terms energy: -121.347682 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -343.854855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.854855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.906703 (E_RNA) where: Base-Base interactions energy: -226.489 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.035 local terms energy: -117.382752 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -294.022020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.022020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.073190 (E_RNA) where: Base-Base interactions energy: -184.094 where: short stacking energy: -96.249 Base-Backbone interact. energy: -0.945 local terms energy: -109.034866 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -27.943 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: 201 Temperature: 1.250000 Total energy: -280.871430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.871430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.963955 (E_RNA) where: Base-Base interactions energy: -176.424 where: short stacking energy: -78.604 Base-Backbone interact. energy: -0.510 local terms energy: -104.029150 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -21.159 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -298.967804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.967804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.018108 (E_RNA) where: Base-Base interactions energy: -202.824 where: short stacking energy: -93.850 Base-Backbone interact. energy: -0.345 local terms energy: -95.849417 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -26.504 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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -247.848850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.848850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.919173 (E_RNA) where: Base-Base interactions energy: -155.019 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.360 local terms energy: -92.540224 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -12.515 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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -402.526916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.526916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641248 (E_RNA) where: Base-Base interactions energy: -269.745 where: short stacking energy: -126.718 Base-Backbone interact. energy: -0.522 local terms energy: -132.373682 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -36.975 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -393.188993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.188993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.254742 (E_RNA) where: Base-Base interactions energy: -266.116 where: short stacking energy: -125.995 Base-Backbone interact. energy: -0.102 local terms energy: -127.036844 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -36.211 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -392.647038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.647038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.736880 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -121.652 Base-Backbone interact. energy: -0.090 local terms energy: -125.248307 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -37.251 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -396.915602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.915602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.918591 (E_RNA) where: Base-Base interactions energy: -260.462 where: short stacking energy: -129.179 Base-Backbone interact. energy: -0.615 local terms energy: -135.841588 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -38.452 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: 202 Temperature: 1.100000 Total energy: -331.503163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.503163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.842099 (E_RNA) where: Base-Base interactions energy: -228.304 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.287 local terms energy: -103.251005 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -288.015242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.015242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.376734 (E_RNA) where: Base-Base interactions energy: -187.593 where: short stacking energy: -89.262 Base-Backbone interact. energy: -0.169 local terms energy: -100.614721 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -301.664544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.664544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.816731 (E_RNA) where: Base-Base interactions energy: -199.962 where: short stacking energy: -102.824 Base-Backbone interact. energy: -0.163 local terms energy: -101.691752 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -23.032 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -272.597021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.597021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.128099 (E_RNA) where: Base-Base interactions energy: -179.520 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.279 local terms energy: -93.328664 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -17.166 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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -303.581417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.581417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.652589 (E_RNA) where: Base-Base interactions energy: -189.576 where: short stacking energy: -85.563 Base-Backbone interact. energy: -1.049 local terms energy: -113.027421 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -22.912 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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -260.835118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.835118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.118773 (E_RNA) where: Base-Base interactions energy: -166.633 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.422 local terms energy: -94.062965 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -15.050 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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -403.744113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.744113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.807862 (E_RNA) where: Base-Base interactions energy: -270.109 where: short stacking energy: -121.562 Base-Backbone interact. energy: -1.140 local terms energy: -132.559016 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -36.572 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -383.560439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.702395 (E_RNA) where: Base-Base interactions energy: -252.293 where: short stacking energy: -124.945 Base-Backbone interact. energy: -1.969 local terms energy: -129.440535 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -37.142 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: 203 Temperature: 1.000000 Total energy: -379.897126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.897126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.969413 (E_RNA) where: Base-Base interactions energy: -257.805 where: short stacking energy: -119.107 Base-Backbone interact. energy: -0.673 local terms energy: -121.491446 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -35.679 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: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -380.749054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.750175 (E_RNA) where: Base-Base interactions energy: -263.088 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.105 local terms energy: -117.557374 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -313.380223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.380223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.702141 (E_RNA) where: Base-Base interactions energy: -200.554 where: short stacking energy: -92.137 Base-Backbone interact. energy: -0.957 local terms energy: -112.190547 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -346.250944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.250944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.311525 (E_RNA) where: Base-Base interactions energy: -223.421 where: short stacking energy: -106.724 Base-Backbone interact. energy: 0.747 local terms energy: -123.636893 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -34.046 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: 203 Temperature: 1.200000 Total energy: -321.589855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.664683 (E_RNA) where: Base-Base interactions energy: -214.229 where: short stacking energy: -99.265 Base-Backbone interact. energy: -0.085 local terms energy: -107.350929 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -317.841275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.841275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.267271 (E_RNA) where: Base-Base interactions energy: -209.408 where: short stacking energy: -96.042 Base-Backbone interact. energy: 0.078 local terms energy: -108.938081 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -265.579665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.579665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.609322 (E_RNA) where: Base-Base interactions energy: -168.839 where: short stacking energy: -78.059 Base-Backbone interact. energy: -1.275 local terms energy: -95.494845 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -17.308 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: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -271.763920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.763920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.875670 (E_RNA) where: Base-Base interactions energy: -183.212 where: short stacking energy: -91.887 Base-Backbone interact. energy: 2.406 local terms energy: -91.069135 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -20.863 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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -407.908270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.908270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.045341 (E_RNA) where: Base-Base interactions energy: -270.595 where: short stacking energy: -135.578 Base-Backbone interact. energy: -1.297 local terms energy: -136.153395 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -40.627 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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -404.255014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.255014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.341609 (E_RNA) where: Base-Base interactions energy: -266.947 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.056 local terms energy: -137.338561 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -385.048872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.048872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.172822 (E_RNA) where: Base-Base interactions energy: -261.928 where: short stacking energy: -124.652 Base-Backbone interact. energy: -0.515 local terms energy: -122.729866 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -31.921 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -373.553279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.553279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.743845 (E_RNA) where: Base-Base interactions energy: -258.227 where: short stacking energy: -118.972 Base-Backbone interact. energy: -0.321 local terms energy: -115.196139 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -354.967756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.967756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.013799 (E_RNA) where: Base-Base interactions energy: -240.352 where: short stacking energy: -109.051 Base-Backbone interact. energy: -1.147 local terms energy: -113.515326 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -31.883 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: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -314.797623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.797623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.797623 (E_RNA) where: Base-Base interactions energy: -199.228 where: short stacking energy: -90.553 Base-Backbone interact. energy: -0.435 local terms energy: -115.134736 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -23.556 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: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -323.509455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.509455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.583225 (E_RNA) where: Base-Base interactions energy: -216.334 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.367 local terms energy: -106.882774 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -25.342 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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -299.912837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.912837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.155027 (E_RNA) where: Base-Base interactions energy: -199.941 where: short stacking energy: -93.760 Base-Backbone interact. energy: 1.969 local terms energy: -102.183208 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -286.910512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.910512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.967628 (E_RNA) where: Base-Base interactions energy: -184.400 where: short stacking energy: -82.297 Base-Backbone interact. energy: -1.471 local terms energy: -101.095671 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -240.768745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.768745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.796690 (E_RNA) where: Base-Base interactions energy: -163.652 where: short stacking energy: -70.557 Base-Backbone interact. energy: -0.921 local terms energy: -76.223433 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -12.380 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -404.488236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.488236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.816103 (E_RNA) where: Base-Base interactions energy: -271.956 where: short stacking energy: -130.728 Base-Backbone interact. energy: -0.103 local terms energy: -132.756611 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -400.761383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.761383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.799106 (E_RNA) where: Base-Base interactions energy: -267.932 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.648 local terms energy: -132.219516 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -396.491642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.491642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.626133 (E_RNA) where: Base-Base interactions energy: -265.241 where: short stacking energy: -132.117 Base-Backbone interact. energy: -1.380 local terms energy: -130.005411 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -391.866694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.866694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.917983 (E_RNA) where: Base-Base interactions energy: -264.517 where: short stacking energy: -135.423 Base-Backbone interact. energy: -0.615 local terms energy: -126.785506 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -38.185 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -351.129615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.129615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.220338 (E_RNA) where: Base-Base interactions energy: -233.925 where: short stacking energy: -110.073 Base-Backbone interact. energy: -0.074 local terms energy: -117.221448 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -334.092749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.092749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.361154 (E_RNA) where: Base-Base interactions energy: -223.818 where: short stacking energy: -101.184 Base-Backbone interact. energy: -0.003 local terms energy: -110.539946 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -308.058533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.058533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.058533 (E_RNA) where: Base-Base interactions energy: -212.201 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.579 local terms energy: -95.278396 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -31.095 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: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -282.333901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.333901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.345610 (E_RNA) where: Base-Base interactions energy: -186.939 where: short stacking energy: -95.175 Base-Backbone interact. energy: -0.872 local terms energy: -94.533892 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -24.840 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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -264.885489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.885489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.145427 (E_RNA) where: Base-Base interactions energy: -157.242 where: short stacking energy: -69.800 Base-Backbone interact. energy: -1.036 local terms energy: -106.867687 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -16.013 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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -257.115450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.115450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.370477 (E_RNA) where: Base-Base interactions energy: -159.941 where: short stacking energy: -76.930 Base-Backbone interact. energy: -0.344 local terms energy: -97.085394 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -16.370 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -405.452666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.452666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.614852 (E_RNA) where: Base-Base interactions energy: -274.507 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.759 local terms energy: -130.348082 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -404.384559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.384559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.638166 (E_RNA) where: Base-Base interactions energy: -274.362 where: short stacking energy: -137.828 Base-Backbone interact. energy: -0.345 local terms energy: -129.931593 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -391.479291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.479291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.538501 (E_RNA) where: Base-Base interactions energy: -260.392 where: short stacking energy: -126.098 Base-Backbone interact. energy: -2.005 local terms energy: -129.140884 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -37.587 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: 206 Temperature: 1.050000 Total energy: -380.832638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.832638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.889976 (E_RNA) where: Base-Base interactions energy: -259.350 where: short stacking energy: -118.631 Base-Backbone interact. energy: -1.094 local terms energy: -120.445293 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -355.458044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.458044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.549363 (E_RNA) where: Base-Base interactions energy: -239.620 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.717 local terms energy: -115.212622 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -30.100 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: 206 Temperature: 1.150000 Total energy: -328.600202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.600202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.694135 (E_RNA) where: Base-Base interactions energy: -227.236 where: short stacking energy: -99.510 Base-Backbone interact. energy: -0.576 local terms energy: -100.882869 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -24.219 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: 206 Temperature: 1.200000 Total energy: -345.182949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.182949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.246605 (E_RNA) where: Base-Base interactions energy: -236.310 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.003 local terms energy: -108.934413 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -33.230 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: 206 Temperature: 1.250000 Total energy: -283.796101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.796101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.044845 (E_RNA) where: Base-Base interactions energy: -191.894 where: short stacking energy: -93.674 Base-Backbone interact. energy: -0.432 local terms energy: -91.718921 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -23.016 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -252.353094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.353094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.587910 (E_RNA) where: Base-Base interactions energy: -156.759 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.770 local terms energy: -95.059791 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -264.157697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.157697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.297242 (E_RNA) where: Base-Base interactions energy: -177.047 where: short stacking energy: -91.096 Base-Backbone interact. energy: -0.814 local terms energy: -86.436454 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -18.871 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: 207 Temperature: 0.900000 Total energy: -410.465880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.465880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.614458 (E_RNA) where: Base-Base interactions energy: -274.468 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.003 local terms energy: -136.142789 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -399.732402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.732402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.789299 (E_RNA) where: Base-Base interactions energy: -265.424 where: short stacking energy: -135.205 Base-Backbone interact. energy: 0.373 local terms energy: -134.738664 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -392.886828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.886828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.901231 (E_RNA) where: Base-Base interactions energy: -264.641 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.321 local terms energy: -127.939161 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -370.389810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.389810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.478347 (E_RNA) where: Base-Base interactions energy: -250.155 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.802 local terms energy: -119.521857 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -33.655 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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -348.121547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.121547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.309028 (E_RNA) where: Base-Base interactions energy: -229.443 where: short stacking energy: -103.993 Base-Backbone interact. energy: -0.817 local terms energy: -118.049049 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -356.918392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.918392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.995799 (E_RNA) where: Base-Base interactions energy: -244.940 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.324 local terms energy: -111.731584 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -37.924 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: 207 Temperature: 1.200000 Total energy: -330.867999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.867999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.917984 (E_RNA) where: Base-Base interactions energy: -214.217 where: short stacking energy: -105.576 Base-Backbone interact. energy: -0.152 local terms energy: -116.548756 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -30.032 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -263.519078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.519078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.825938 (E_RNA) where: Base-Base interactions energy: -175.312 where: short stacking energy: -91.328 Base-Backbone interact. energy: -0.286 local terms energy: -88.228179 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -17.807 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -274.275906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.275906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.404071 (E_RNA) where: Base-Base interactions energy: -175.601 where: short stacking energy: -86.488 Base-Backbone interact. energy: 0.591 local terms energy: -99.393928 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -19.602 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -257.130136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.130136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.248030 (E_RNA) where: Base-Base interactions energy: -152.971 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.076 local terms energy: -104.200701 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -19.045 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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -404.550336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.550336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.567413 (E_RNA) where: Base-Base interactions energy: -275.913 where: short stacking energy: -124.904 Base-Backbone interact. energy: -0.002 local terms energy: -128.652260 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -37.177 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: 208 Temperature: 0.950000 Total energy: -398.367021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.367021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.551569 (E_RNA) where: Base-Base interactions energy: -274.384 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.487 local terms energy: -123.680722 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -361.767816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.767816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.923710 (E_RNA) where: Base-Base interactions energy: -244.688 where: short stacking energy: -122.097 Base-Backbone interact. energy: -0.773 local terms energy: -116.463034 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -377.776345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.776345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.790417 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -117.302 Base-Backbone interact. energy: -1.444 local terms energy: -126.464766 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -34.905 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: 208 Temperature: 1.100000 Total energy: -364.773169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.773169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.847852 (E_RNA) where: Base-Base interactions energy: -239.577 where: short stacking energy: -114.916 Base-Backbone interact. energy: -0.728 local terms energy: -124.543301 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -33.235 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -320.606512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.606512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.677915 (E_RNA) where: Base-Base interactions energy: -211.542 where: short stacking energy: -103.149 Base-Backbone interact. energy: -0.452 local terms energy: -108.683871 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -26.092 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: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -333.039590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.039590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.044052 (E_RNA) where: Base-Base interactions energy: -224.015 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.032 local terms energy: -108.997399 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -264.305199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.305199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.467794 (E_RNA) where: Base-Base interactions energy: -169.784 where: short stacking energy: -89.868 Base-Backbone interact. energy: -0.112 local terms energy: -94.572302 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -22.613 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -270.042389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.042389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.091602 (E_RNA) where: Base-Base interactions energy: -168.852 where: short stacking energy: -76.401 Base-Backbone interact. energy: 0.344 local terms energy: -101.583699 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -269.797679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.797679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.902375 (E_RNA) where: Base-Base interactions energy: -180.270 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.424 local terms energy: -89.208956 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -21.925 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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -408.119619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.119619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.237441 (E_RNA) where: Base-Base interactions energy: -271.591 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.454 local terms energy: -136.192177 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -37.594 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: 209 Temperature: 0.950000 Total energy: -400.522644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.522644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.633150 (E_RNA) where: Base-Base interactions energy: -271.610 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.794 local terms energy: -128.229307 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -387.754482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.754482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.784453 (E_RNA) where: Base-Base interactions energy: -262.839 where: short stacking energy: -117.584 Base-Backbone interact. energy: -0.034 local terms energy: -124.911586 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -385.797020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.797020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.819885 (E_RNA) where: Base-Base interactions energy: -263.703 where: short stacking energy: -126.131 Base-Backbone interact. energy: -0.575 local terms energy: -121.541852 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -331.994194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.994194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.035067 (E_RNA) where: Base-Base interactions energy: -223.735 where: short stacking energy: -106.757 Base-Backbone interact. energy: -0.596 local terms energy: -107.704215 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -27.643 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -327.598464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.598464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.171323 (E_RNA) where: Base-Base interactions energy: -211.180 where: short stacking energy: -94.942 Base-Backbone interact. energy: -0.245 local terms energy: -116.745730 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -305.186367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.186367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.350157 (E_RNA) where: Base-Base interactions energy: -196.709 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.607 local terms energy: -108.034844 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -22.321 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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -301.089397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.089397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.281122 (E_RNA) where: Base-Base interactions energy: -198.416 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.544 local terms energy: -102.320750 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -22.707 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: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -260.886649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.886649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.242470 (E_RNA) where: Base-Base interactions energy: -184.804 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.143 local terms energy: -76.295552 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -18.203 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -266.595480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.595480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.719385 (E_RNA) where: Base-Base interactions energy: -174.351 where: short stacking energy: -75.542 Base-Backbone interact. energy: -0.884 local terms energy: -91.484513 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -402.569015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.569015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.570581 (E_RNA) where: Base-Base interactions energy: -271.279 where: short stacking energy: -129.864 Base-Backbone interact. energy: -0.066 local terms energy: -131.225610 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -36.169 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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -378.723102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.723102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.733291 (E_RNA) where: Base-Base interactions energy: -261.135 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.530 local terms energy: -117.067681 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -389.709161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.709161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.801807 (E_RNA) where: Base-Base interactions energy: -265.667 where: short stacking energy: -127.827 Base-Backbone interact. energy: -0.412 local terms energy: -123.722411 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -394.013525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.013525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.027181 (E_RNA) where: Base-Base interactions energy: -259.427 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.038 local terms energy: -134.561566 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -38.444 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: 210 Temperature: 1.100000 Total energy: -349.509168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.509168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.541855 (E_RNA) where: Base-Base interactions energy: -240.687 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.294 local terms energy: -108.560676 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -330.614660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.614660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.821643 (E_RNA) where: Base-Base interactions energy: -218.889 where: short stacking energy: -108.784 Base-Backbone interact. energy: -1.029 local terms energy: -110.904424 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -299.472444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.472444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.530738 (E_RNA) where: Base-Base interactions energy: -196.227 where: short stacking energy: -94.538 Base-Backbone interact. energy: -0.222 local terms energy: -103.082196 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -28.905 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -315.627050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.627050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.654185 (E_RNA) where: Base-Base interactions energy: -200.778 where: short stacking energy: -105.896 Base-Backbone interact. energy: -1.048 local terms energy: -113.828185 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -32.761 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -265.579388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.579388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.815482 (E_RNA) where: Base-Base interactions energy: -174.134 where: short stacking energy: -79.892 Base-Backbone interact. energy: -0.851 local terms energy: -90.830195 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -262.090630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.090630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.373877 (E_RNA) where: Base-Base interactions energy: -169.945 where: short stacking energy: -83.772 Base-Backbone interact. energy: 0.440 local terms energy: -92.869237 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -405.193636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.193636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.251536 (E_RNA) where: Base-Base interactions energy: -271.724 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.166 local terms energy: -133.360936 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -400.066943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.066943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.080661 (E_RNA) where: Base-Base interactions energy: -266.580 where: short stacking energy: -133.690 Base-Backbone interact. energy: -0.002 local terms energy: -133.499367 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -397.178770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.178770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.297512 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -131.526 Base-Backbone interact. energy: -0.423 local terms energy: -131.469103 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -344.491911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.491911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.537187 (E_RNA) where: Base-Base interactions energy: -226.041 where: short stacking energy: -97.876 Base-Backbone interact. energy: -0.711 local terms energy: -117.784676 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -23.797 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: 211 Temperature: 1.100000 Total energy: -356.426895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.426895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.457396 (E_RNA) where: Base-Base interactions energy: -245.732 where: short stacking energy: -110.107 Base-Backbone interact. energy: -2.016 local terms energy: -108.709242 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -303.511948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.651707 (E_RNA) where: Base-Base interactions energy: -193.037 where: short stacking energy: -96.342 Base-Backbone interact. energy: -0.178 local terms energy: -110.436722 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -25.261 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: 211 Temperature: 1.200000 Total energy: -341.914608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.914608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.483753 (E_RNA) where: Base-Base interactions energy: -228.108 where: short stacking energy: -114.325 Base-Backbone interact. energy: -0.128 local terms energy: -114.247111 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -314.266010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.266010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.428235 (E_RNA) where: Base-Base interactions energy: -209.825 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.290 local terms energy: -104.313227 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -31.323 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: 211 Temperature: 1.300000 Total energy: -262.928531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.928531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.276279 (E_RNA) where: Base-Base interactions energy: -160.638 where: short stacking energy: -72.397 Base-Backbone interact. energy: -0.873 local terms energy: -101.765706 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -253.677605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.677605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.861467 (E_RNA) where: Base-Base interactions energy: -162.804 where: short stacking energy: -78.122 Base-Backbone interact. energy: -0.058 local terms energy: -90.999493 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -19.174 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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -406.226384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.226384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.239513 (E_RNA) where: Base-Base interactions energy: -265.466 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.164 local terms energy: -140.608843 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -39.527 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -396.176862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.176862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.214867 (E_RNA) where: Base-Base interactions energy: -268.460 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.351 local terms energy: -127.403862 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -344.638279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.638279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.722327 (E_RNA) where: Base-Base interactions energy: -224.595 where: short stacking energy: -98.510 Base-Backbone interact. energy: -1.202 local terms energy: -118.924875 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -386.422037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.422037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.486318 (E_RNA) where: Base-Base interactions energy: -252.994 where: short stacking energy: -132.003 Base-Backbone interact. energy: -0.676 local terms energy: -132.815842 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -337.090461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.090461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.185963 (E_RNA) where: Base-Base interactions energy: -235.069 where: short stacking energy: -106.632 Base-Backbone interact. energy: -0.057 local terms energy: -102.060060 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -316.781576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.781576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.816775 (E_RNA) where: Base-Base interactions energy: -201.066 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.014 local terms energy: -115.736802 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -30.120 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -336.236646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.236646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.408348 (E_RNA) where: Base-Base interactions energy: -221.510 where: short stacking energy: -108.169 Base-Backbone interact. energy: -0.617 local terms energy: -114.281045 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -33.231 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -321.187572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.187572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.238355 (E_RNA) where: Base-Base interactions energy: -216.604 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.414 local terms energy: -104.220315 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -29.015 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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -291.655789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.655789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.663785 (E_RNA) where: Base-Base interactions energy: -185.021 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.314 local terms energy: -106.329443 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -27.532 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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -265.943519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.943519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.235343 (E_RNA) where: Base-Base interactions energy: -169.265 where: short stacking energy: -84.332 Base-Backbone interact. energy: -1.115 local terms energy: -95.855218 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -22.574 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -411.538178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.538178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.675728 (E_RNA) where: Base-Base interactions energy: -279.878 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.408 local terms energy: -131.390279 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -390.766861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.766861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.780159 (E_RNA) where: Base-Base interactions energy: -261.731 where: short stacking energy: -122.213 Base-Backbone interact. energy: -1.606 local terms energy: -127.443534 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -37.733 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: 213 Temperature: 1.000000 Total energy: -364.277652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.277652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.342094 (E_RNA) where: Base-Base interactions energy: -250.185 where: short stacking energy: -117.530 Base-Backbone interact. energy: -0.479 local terms energy: -113.678420 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -393.884310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.884310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.074257 (E_RNA) where: Base-Base interactions energy: -266.890 where: short stacking energy: -133.310 Base-Backbone interact. energy: -1.148 local terms energy: -126.035702 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -38.308 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: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -338.374591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.374591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.420960 (E_RNA) where: Base-Base interactions energy: -234.129 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.032 local terms energy: -104.260293 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -31.134 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: 213 Temperature: 1.150000 Total energy: -331.464419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.464419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.666344 (E_RNA) where: Base-Base interactions energy: -219.751 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.108 local terms energy: -111.806867 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -326.575044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.575044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.755433 (E_RNA) where: Base-Base interactions energy: -207.896 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.345 local terms energy: -118.514396 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -26.600 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -320.382908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.382908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.382908 (E_RNA) where: Base-Base interactions energy: -211.561 where: short stacking energy: -95.766 Base-Backbone interact. energy: -0.914 local terms energy: -107.907290 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -269.937962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.937962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.963100 (E_RNA) where: Base-Base interactions energy: -168.613 where: short stacking energy: -77.306 Base-Backbone interact. energy: -0.020 local terms energy: -101.330617 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -23.053 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: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -257.708989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.708989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.044937 (E_RNA) where: Base-Base interactions energy: -169.855 where: short stacking energy: -93.659 Base-Backbone interact. energy: -1.207 local terms energy: -86.982788 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -19.397 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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -401.367014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.367014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.386954 (E_RNA) where: Base-Base interactions energy: -268.983 where: short stacking energy: -128.928 Base-Backbone interact. energy: -1.022 local terms energy: -131.381607 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -41.044 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: 214 Temperature: 0.950000 Total energy: -399.278968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.278968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.431081 (E_RNA) where: Base-Base interactions energy: -261.750 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.001 local terms energy: -137.680358 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -391.574260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.574260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.735514 (E_RNA) where: Base-Base interactions energy: -268.957 where: short stacking energy: -133.708 Base-Backbone interact. energy: -1.148 local terms energy: -121.630722 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -38.525 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -386.953191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.953191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.144111 (E_RNA) where: Base-Base interactions energy: -268.535 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.094 local terms energy: -118.514333 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -390.432414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.432414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.440729 (E_RNA) where: Base-Base interactions energy: -263.451 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.019 local terms energy: -126.970942 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -37.143 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -342.534494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.534494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.609450 (E_RNA) where: Base-Base interactions energy: -228.344 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.270 local terms energy: -113.995362 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -26.978 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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -303.523958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.523958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.649210 (E_RNA) where: Base-Base interactions energy: -204.273 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.198 local terms energy: -99.178481 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -23.615 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -311.928069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.928069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.050040 (E_RNA) where: Base-Base interactions energy: -204.533 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.479 local terms energy: -107.038121 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -270.352866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.352866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.408410 (E_RNA) where: Base-Base interactions energy: -175.939 where: short stacking energy: -71.868 Base-Backbone interact. energy: -1.408 local terms energy: -93.060872 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -255.208341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.208341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.316539 (E_RNA) where: Base-Base interactions energy: -164.024 where: short stacking energy: -78.210 Base-Backbone interact. energy: -2.271 local terms energy: -89.021431 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -20.130 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: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -402.749210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.749210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.810063 (E_RNA) where: Base-Base interactions energy: -266.714 where: short stacking energy: -119.439 Base-Backbone interact. energy: -0.236 local terms energy: -135.860529 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -36.075 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -409.431939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.431939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.462519 (E_RNA) where: Base-Base interactions energy: -267.709 where: short stacking energy: -127.865 Base-Backbone interact. energy: -0.597 local terms energy: -141.157266 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -40.918 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: -390.802971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.802971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.816159 (E_RNA) where: Base-Base interactions energy: -259.361 where: short stacking energy: -130.149 Base-Backbone interact. energy: -0.089 local terms energy: -131.365825 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -36.217 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: 215 Temperature: 1.050000 Total energy: -381.511688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.667605 (E_RNA) where: Base-Base interactions energy: -255.831 where: short stacking energy: -125.006 Base-Backbone interact. energy: -2.379 local terms energy: -123.457937 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -37.306 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: 215 Temperature: 1.100000 Total energy: -350.542434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.542434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.563535 (E_RNA) where: Base-Base interactions energy: -241.650 where: short stacking energy: -114.885 Base-Backbone interact. energy: -1.150 local terms energy: -107.763297 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -31.415 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -321.992120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.992120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.087229 (E_RNA) where: Base-Base interactions energy: -227.558 where: short stacking energy: -99.381 Base-Backbone interact. energy: 2.179 local terms energy: -96.708491 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -17.962 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -322.703330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.703330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.743267 (E_RNA) where: Base-Base interactions energy: -219.454 where: short stacking energy: -106.417 Base-Backbone interact. energy: -0.730 local terms energy: -102.559652 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -294.760345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.760345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.780438 (E_RNA) where: Base-Base interactions energy: -204.790 where: short stacking energy: -97.859 Base-Backbone interact. energy: -0.257 local terms energy: -89.733079 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -293.403406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.403406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.611730 (E_RNA) where: Base-Base interactions energy: -191.721 where: short stacking energy: -100.686 Base-Backbone interact. energy: -0.214 local terms energy: -101.676771 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -20.347 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -280.793458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.793458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.867548 (E_RNA) where: Base-Base interactions energy: -178.558 where: short stacking energy: -80.746 Base-Backbone interact. energy: -1.034 local terms energy: -101.275063 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -19.394 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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -409.606921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.606921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.798535 (E_RNA) where: Base-Base interactions energy: -273.522 where: short stacking energy: -137.391 Base-Backbone interact. energy: -0.354 local terms energy: -135.922750 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -394.764832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.764832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.916894 (E_RNA) where: Base-Base interactions energy: -263.409 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.149 local terms energy: -131.358000 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -392.791699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.791699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.824256 (E_RNA) where: Base-Base interactions energy: -267.270 where: short stacking energy: -133.837 Base-Backbone interact. energy: -1.249 local terms energy: -124.305006 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.395 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: 216 Temperature: 1.050000 Total energy: -379.364433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.364433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.429092 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -115.309 Base-Backbone interact. energy: -0.090 local terms energy: -123.584373 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -36.318 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: 216 Temperature: 1.100000 Total energy: -325.453742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.453742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.672479 (E_RNA) where: Base-Base interactions energy: -213.260 where: short stacking energy: -98.267 Base-Backbone interact. energy: -1.542 local terms energy: -110.869841 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -330.721740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.721740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.777552 (E_RNA) where: Base-Base interactions energy: -219.036 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.662 local terms energy: -111.079503 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -29.020 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -347.746132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.746132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.747505 (E_RNA) where: Base-Base interactions energy: -227.160 where: short stacking energy: -102.984 Base-Backbone interact. energy: -1.461 local terms energy: -119.126931 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -31.789 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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -319.141717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.141717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.455735 (E_RNA) where: Base-Base interactions energy: -209.980 where: short stacking energy: -95.876 Base-Backbone interact. energy: -0.402 local terms energy: -109.073503 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -26.310 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: 216 Temperature: 1.300000 Total energy: -322.718921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.718921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.799746 (E_RNA) where: Base-Base interactions energy: -210.722 where: short stacking energy: -89.797 Base-Backbone interact. energy: -0.850 local terms energy: -111.228439 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -26.697 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -266.293680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.293680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.342235 (E_RNA) where: Base-Base interactions energy: -182.732 where: short stacking energy: -70.317 Base-Backbone interact. energy: -0.389 local terms energy: -83.220628 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -12.465 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: 217 Temperature: 0.900000 Total energy: -406.836776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.836776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.851885 (E_RNA) where: Base-Base interactions energy: -271.489 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.099 local terms energy: -135.263369 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -38.842 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -402.051455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.051455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.086607 (E_RNA) where: Base-Base interactions energy: -270.344 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.125 local terms energy: -131.616923 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -394.060444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.060444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.089985 (E_RNA) where: Base-Base interactions energy: -268.698 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.242 local terms energy: -125.150335 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -380.657507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.657507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.788621 (E_RNA) where: Base-Base interactions energy: -257.914 where: short stacking energy: -126.868 Base-Backbone interact. energy: -0.495 local terms energy: -122.379514 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -344.976215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.976215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.009248 (E_RNA) where: Base-Base interactions energy: -231.563 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.262 local terms energy: -113.183816 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -28.460 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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -331.297793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.297793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.356431 (E_RNA) where: Base-Base interactions energy: -225.138 where: short stacking energy: -98.911 Base-Backbone interact. energy: -0.215 local terms energy: -106.004008 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -320.259210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.259210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.550758 (E_RNA) where: Base-Base interactions energy: -216.407 where: short stacking energy: -104.875 Base-Backbone interact. energy: -0.312 local terms energy: -103.832125 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -262.871626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.871626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.051432 (E_RNA) where: Base-Base interactions energy: -176.257 where: short stacking energy: -94.361 Base-Backbone interact. energy: -0.548 local terms energy: -86.245662 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -279.590056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.590056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.869050 (E_RNA) where: Base-Base interactions energy: -189.421 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.131 local terms energy: -90.316979 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -272.648354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.648354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.366963 (E_RNA) where: Base-Base interactions energy: -174.677 where: short stacking energy: -84.844 Base-Backbone interact. energy: -0.661 local terms energy: -98.029659 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -409.624624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.624624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.624624 (E_RNA) where: Base-Base interactions energy: -270.332 where: short stacking energy: -131.111 Base-Backbone interact. energy: -0.022 local terms energy: -139.270497 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -397.309465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.309465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.377105 (E_RNA) where: Base-Base interactions energy: -267.303 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.087 local terms energy: -129.986751 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -20.787 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: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -395.767288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.767288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.816310 (E_RNA) where: Base-Base interactions energy: -267.377 where: short stacking energy: -127.819 Base-Backbone interact. energy: -0.070 local terms energy: -128.369618 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -38.840 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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -374.422002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.422002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.442193 (E_RNA) where: Base-Base interactions energy: -259.290 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.555 local terms energy: -114.597817 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -34.072 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: 218 Temperature: 1.100000 Total energy: -334.647074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.647074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.705166 (E_RNA) where: Base-Base interactions energy: -217.971 where: short stacking energy: -109.968 Base-Backbone interact. energy: -0.146 local terms energy: -116.587928 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -341.682234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.682234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.845829 (E_RNA) where: Base-Base interactions energy: -226.448 where: short stacking energy: -107.503 Base-Backbone interact. energy: -0.682 local terms energy: -114.715513 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -321.258971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.258971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.516715 (E_RNA) where: Base-Base interactions energy: -219.374 where: short stacking energy: -104.738 Base-Backbone interact. energy: -0.064 local terms energy: -102.077747 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -26.489 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: 218 Temperature: 1.250000 Total energy: -284.129663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.129663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.395919 (E_RNA) where: Base-Base interactions energy: -172.139 where: short stacking energy: -82.121 Base-Backbone interact. energy: -0.134 local terms energy: -112.122857 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -262.195670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.195670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.456762 (E_RNA) where: Base-Base interactions energy: -175.103 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.028 local terms energy: -87.325194 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -279.991735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.991735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.071619 (E_RNA) where: Base-Base interactions energy: -188.434 where: short stacking energy: -91.670 Base-Backbone interact. energy: -0.062 local terms energy: -91.576070 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -25.073 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: 219 Temperature: 0.900000 Total energy: -408.660073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.660073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.669082 (E_RNA) where: Base-Base interactions energy: -277.326 where: short stacking energy: -133.019 Base-Backbone interact. energy: -1.530 local terms energy: -129.812520 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -394.897068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.897068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.946427 (E_RNA) where: Base-Base interactions energy: -265.848 where: short stacking energy: -126.590 Base-Backbone interact. energy: -0.009 local terms energy: -129.089266 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -41.168 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -401.290066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.290066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.323438 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.291 local terms energy: -130.373046 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -39.569 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: 219 Temperature: 1.050000 Total energy: -388.163174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.163174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.212766 (E_RNA) where: Base-Base interactions energy: -268.608 where: short stacking energy: -116.273 Base-Backbone interact. energy: -0.899 local terms energy: -118.705768 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -350.935024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.935024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.964084 (E_RNA) where: Base-Base interactions energy: -222.879 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.011 local terms energy: -128.074278 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -324.685214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.685214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.757932 (E_RNA) where: Base-Base interactions energy: -215.156 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.042 local terms energy: -109.559578 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -34.515 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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -310.341791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.341791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.538563 (E_RNA) where: Base-Base interactions energy: -203.358 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.552 local terms energy: -106.628458 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -297.637109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.637109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.765257 (E_RNA) where: Base-Base interactions energy: -200.989 where: short stacking energy: -84.752 Base-Backbone interact. energy: -0.157 local terms energy: -96.619076 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -265.304309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.304309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.406502 (E_RNA) where: Base-Base interactions energy: -169.151 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.876 local terms energy: -95.379720 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -223.000682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.000682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.348151 (E_RNA) where: Base-Base interactions energy: -145.938 where: short stacking energy: -81.133 Base-Backbone interact. energy: 0.042 local terms energy: -77.452037 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -406.794876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.794876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.808614 (E_RNA) where: Base-Base interactions energy: -268.330 where: short stacking energy: -125.103 Base-Backbone interact. energy: -0.038 local terms energy: -138.440852 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -39.511 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: 220 Temperature: 0.950000 Total energy: -404.066226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.066226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.140081 (E_RNA) where: Base-Base interactions energy: -271.677 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.221 local terms energy: -132.242413 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -384.748872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.748872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.793154 (E_RNA) where: Base-Base interactions energy: -258.876 where: short stacking energy: -117.497 Base-Backbone interact. energy: -1.009 local terms energy: -124.908324 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -381.765267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.765267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.880544 (E_RNA) where: Base-Base interactions energy: -261.706 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.031 local terms energy: -120.143608 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -352.645484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.645484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.881752 (E_RNA) where: Base-Base interactions energy: -247.676 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.009 local terms energy: -105.197047 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -282.774919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.774919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.784119 (E_RNA) where: Base-Base interactions energy: -172.482 where: short stacking energy: -88.600 Base-Backbone interact. energy: -0.455 local terms energy: -109.847138 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -332.927935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.927935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.237962 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -106.693 Base-Backbone interact. energy: -0.176 local terms energy: -102.386589 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -28.257 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -292.289646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.289646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.447611 (E_RNA) where: Base-Base interactions energy: -190.377 where: short stacking energy: -88.401 Base-Backbone interact. energy: -0.142 local terms energy: -101.928875 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -23.667 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: 220 Temperature: 1.300000 Total energy: -260.975297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.975297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.191943 (E_RNA) where: Base-Base interactions energy: -169.916 where: short stacking energy: -81.717 Base-Backbone interact. energy: -0.367 local terms energy: -90.909025 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -260.677089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.917889 (E_RNA) where: Base-Base interactions energy: -171.885 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.110 local terms energy: -88.923090 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -15.316 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: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -404.510439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.510439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.657233 (E_RNA) where: Base-Base interactions energy: -266.207 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.568 local terms energy: -137.882397 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -40.314 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -403.169648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.169648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.203149 (E_RNA) where: Base-Base interactions energy: -276.718 where: short stacking energy: -120.539 Base-Backbone interact. energy: -0.522 local terms energy: -125.962785 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -391.774772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.774772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.814433 (E_RNA) where: Base-Base interactions energy: -261.817 where: short stacking energy: -128.062 Base-Backbone interact. energy: -0.031 local terms energy: -129.966744 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -38.933 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: 221 Temperature: 1.050000 Total energy: -391.066690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.066690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104849 (E_RNA) where: Base-Base interactions energy: -266.404 where: short stacking energy: -132.896 Base-Backbone interact. energy: -0.630 local terms energy: -124.071033 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -346.498360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.498360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.581064 (E_RNA) where: Base-Base interactions energy: -235.606 where: short stacking energy: -118.495 Base-Backbone interact. energy: -2.086 local terms energy: -108.888828 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -31.735 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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -321.545440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.545440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.696044 (E_RNA) where: Base-Base interactions energy: -219.120 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.158 local terms energy: -102.417607 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -26.419 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: 221 Temperature: 1.200000 Total energy: -310.210211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.210211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.274444 (E_RNA) where: Base-Base interactions energy: -206.268 where: short stacking energy: -99.080 Base-Backbone interact. energy: -0.198 local terms energy: -103.808584 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -28.640 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -314.355077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.355077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.431332 (E_RNA) where: Base-Base interactions energy: -198.078 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.297 local terms energy: -116.056563 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -278.996170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.996170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.125274 (E_RNA) where: Base-Base interactions energy: -176.506 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.641 local terms energy: -101.977907 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -21.899 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: 221 Temperature: 1.350000 Total energy: -281.206154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.206154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.278690 (E_RNA) where: Base-Base interactions energy: -188.691 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.309 local terms energy: -92.279558 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -400.736227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.736227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.781598 (E_RNA) where: Base-Base interactions energy: -269.114 where: short stacking energy: -131.946 Base-Backbone interact. energy: -0.080 local terms energy: -131.587368 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -392.902848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.902848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.987120 (E_RNA) where: Base-Base interactions energy: -260.377 where: short stacking energy: -122.834 Base-Backbone interact. energy: -0.419 local terms energy: -132.190685 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -393.784347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.784347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.963724 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.025 local terms energy: -128.731627 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -355.725752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.725752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.884362 (E_RNA) where: Base-Base interactions energy: -236.706 where: short stacking energy: -108.584 Base-Backbone interact. energy: -0.857 local terms energy: -118.321158 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -33.714 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: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -338.477371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.477371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.503833 (E_RNA) where: Base-Base interactions energy: -222.829 where: short stacking energy: -107.986 Base-Backbone interact. energy: -0.098 local terms energy: -115.576920 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -316.838049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.838049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.159235 (E_RNA) where: Base-Base interactions energy: -201.795 where: short stacking energy: -90.999 Base-Backbone interact. energy: -0.306 local terms energy: -115.057436 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -307.725599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.725599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.845032 (E_RNA) where: Base-Base interactions energy: -195.795 where: short stacking energy: -95.992 Base-Backbone interact. energy: -0.026 local terms energy: -112.023792 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -28.318 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -303.429385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.429385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.489593 (E_RNA) where: Base-Base interactions energy: -199.799 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.007 local terms energy: -103.683605 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -22.375 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -310.920589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.920589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.009734 (E_RNA) where: Base-Base interactions energy: -218.369 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.032 local terms energy: -92.608056 where: bonds (distance) C4'-P energy: -8.896 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -30.734 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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -260.781780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.781780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.012043 (E_RNA) where: Base-Base interactions energy: -159.702 where: short stacking energy: -85.316 Base-Backbone interact. energy: -1.124 local terms energy: -100.185982 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -26.475 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: 223 Temperature: 0.900000 Total energy: -408.682019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.682019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.746084 (E_RNA) where: Base-Base interactions energy: -272.043 where: short stacking energy: -131.271 Base-Backbone interact. energy: -2.006 local terms energy: -134.697176 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -41.219 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -398.945082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.945082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.947061 (E_RNA) where: Base-Base interactions energy: -266.581 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.015 local terms energy: -132.351735 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -36.440 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -396.687271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.687271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.793385 (E_RNA) where: Base-Base interactions energy: -269.418 where: short stacking energy: -128.960 Base-Backbone interact. energy: 0.317 local terms energy: -127.691982 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -35.822 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -362.114570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.114570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.203865 (E_RNA) where: Base-Base interactions energy: -240.863 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.799 local terms energy: -120.542386 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -32.661 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -361.840949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.840949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.847512 (E_RNA) where: Base-Base interactions energy: -248.464 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.172 local terms energy: -113.211105 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -33.030 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: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -361.739543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.739543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.837048 (E_RNA) where: Base-Base interactions energy: -263.705 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.743 local terms energy: -97.389068 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -28.380 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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -311.241889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.241889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.283132 (E_RNA) where: Base-Base interactions energy: -207.905 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.420 local terms energy: -102.957558 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -23.013 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -302.831702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.831702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.984197 (E_RNA) where: Base-Base interactions energy: -197.127 where: short stacking energy: -99.222 Base-Backbone interact. energy: 0.197 local terms energy: -106.054173 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -26.077 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -282.614660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.614660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.951820 (E_RNA) where: Base-Base interactions energy: -191.668 where: short stacking energy: -85.841 Base-Backbone interact. energy: -0.359 local terms energy: -90.924604 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -268.598659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.598659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.714084 (E_RNA) where: Base-Base interactions energy: -173.876 where: short stacking energy: -88.292 Base-Backbone interact. energy: -0.281 local terms energy: -94.557304 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -20.529 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -406.061012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.061012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.108037 (E_RNA) where: Base-Base interactions energy: -273.029 where: short stacking energy: -132.242 Base-Backbone interact. energy: -0.674 local terms energy: -132.404960 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -394.732164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.732164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.801138 (E_RNA) where: Base-Base interactions energy: -259.912 where: short stacking energy: -123.245 Base-Backbone interact. energy: -1.153 local terms energy: -133.736310 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -39.831 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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -385.423749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.423749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451909 (E_RNA) where: Base-Base interactions energy: -261.215 where: short stacking energy: -123.634 Base-Backbone interact. energy: -0.008 local terms energy: -124.228187 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -31.337 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -386.011522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.011522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.145177 (E_RNA) where: Base-Base interactions energy: -260.296 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.064 local terms energy: -125.785269 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -39.373 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -368.502188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.502188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.649831 (E_RNA) where: Base-Base interactions energy: -252.985 where: short stacking energy: -100.503 Base-Backbone interact. energy: -0.412 local terms energy: -115.253282 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -28.594 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -350.571719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.571719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.906548 (E_RNA) where: Base-Base interactions energy: -233.465 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.467 local terms energy: -116.974281 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -323.351414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.351414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.362984 (E_RNA) where: Base-Base interactions energy: -216.440 where: short stacking energy: -96.381 Base-Backbone interact. energy: -2.249 local terms energy: -104.673970 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -25.078 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -309.018110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.018110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.078121 (E_RNA) where: Base-Base interactions energy: -208.018 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.432 local terms energy: -100.628311 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -273.728303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.728303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.844176 (E_RNA) where: Base-Base interactions energy: -172.308 where: short stacking energy: -78.216 Base-Backbone interact. energy: -1.618 local terms energy: -99.918643 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -20.353 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: 224 Temperature: 1.350000 Total energy: -264.651979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.651979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.752023 (E_RNA) where: Base-Base interactions energy: -165.656 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.455 local terms energy: -98.641033 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -403.905278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.905278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.979372 (E_RNA) where: Base-Base interactions energy: -272.473 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.014 local terms energy: -131.492531 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -404.826589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.826589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.826589 (E_RNA) where: Base-Base interactions energy: -272.838 where: short stacking energy: -129.043 Base-Backbone interact. energy: -1.075 local terms energy: -130.914060 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -37.863 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -389.600806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.600806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.620705 (E_RNA) where: Base-Base interactions energy: -258.322 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.085 local terms energy: -131.213182 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -33.237 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: 225 Temperature: 1.050000 Total energy: -368.570641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.570641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.769428 (E_RNA) where: Base-Base interactions energy: -246.586 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.181 local terms energy: -122.002266 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -393.649834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.649834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.721036 (E_RNA) where: Base-Base interactions energy: -258.445 where: short stacking energy: -124.271 Base-Backbone interact. energy: -0.576 local terms energy: -134.699786 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -39.573 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -331.767812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.767812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.915210 (E_RNA) where: Base-Base interactions energy: -223.292 where: short stacking energy: -103.467 Base-Backbone interact. energy: -0.070 local terms energy: -108.553623 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -322.900102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.900102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.122777 (E_RNA) where: Base-Base interactions energy: -216.164 where: short stacking energy: -104.100 Base-Backbone interact. energy: 0.027 local terms energy: -106.985705 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -301.361156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.361156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.385533 (E_RNA) where: Base-Base interactions energy: -212.551 where: short stacking energy: -91.307 Base-Backbone interact. energy: -0.519 local terms energy: -88.315769 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -19.601 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: 225 Temperature: 1.300000 Total energy: -265.216291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.216291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.465257 (E_RNA) where: Base-Base interactions energy: -170.938 where: short stacking energy: -85.132 Base-Backbone interact. energy: 0.212 local terms energy: -94.738846 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -22.892 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -267.191341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.191341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.450233 (E_RNA) where: Base-Base interactions energy: -175.757 where: short stacking energy: -85.200 Base-Backbone interact. energy: -0.108 local terms energy: -91.585514 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -407.556643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.556643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.613376 (E_RNA) where: Base-Base interactions energy: -277.232 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.071 local terms energy: -130.310539 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -38.861 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -389.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.788000 (E_RNA) where: Base-Base interactions energy: -266.413 where: short stacking energy: -126.907 Base-Backbone interact. energy: -0.675 local terms energy: -122.699873 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -388.771542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.775819 (E_RNA) where: Base-Base interactions energy: -261.186 where: short stacking energy: -131.118 Base-Backbone interact. energy: -0.252 local terms energy: -127.337164 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -366.468733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.468733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.476648 (E_RNA) where: Base-Base interactions energy: -239.400 where: short stacking energy: -120.950 Base-Backbone interact. energy: -0.108 local terms energy: -126.968911 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -32.978 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: 226 Temperature: 1.100000 Total energy: -350.674994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.674994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.818094 (E_RNA) where: Base-Base interactions energy: -227.502 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.664 local terms energy: -122.651544 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -30.725 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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -352.985409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.985409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.090491 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.126 local terms energy: -117.484040 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -35.160 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: 226 Temperature: 1.200000 Total energy: -307.204880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.204880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.282415 (E_RNA) where: Base-Base interactions energy: -207.124 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.347 local terms energy: -99.812017 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -21.136 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -317.030417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.030417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.067451 (E_RNA) where: Base-Base interactions energy: -214.369 where: short stacking energy: -105.809 Base-Backbone interact. energy: 3.835 local terms energy: -106.534029 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -27.810 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -256.216341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.216341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.610991 (E_RNA) where: Base-Base interactions energy: -159.264 where: short stacking energy: -79.161 Base-Backbone interact. energy: 0.527 local terms energy: -97.873986 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -263.943206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.943206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.091110 (E_RNA) where: Base-Base interactions energy: -170.357 where: short stacking energy: -77.137 Base-Backbone interact. energy: -0.619 local terms energy: -93.114600 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -18.751 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -403.206161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.206161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.209485 (E_RNA) where: Base-Base interactions energy: -274.174 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.005 local terms energy: -129.030359 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -39.635 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -399.440264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.440264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.446123 (E_RNA) where: Base-Base interactions energy: -270.901 where: short stacking energy: -132.633 Base-Backbone interact. energy: -1.175 local terms energy: -127.370294 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -40.902 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: 227 Temperature: 1.000000 Total energy: -399.179926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.179926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.246134 (E_RNA) where: Base-Base interactions energy: -269.486 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.045 local terms energy: -129.714473 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -41.036 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -382.937378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.937378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.959617 (E_RNA) where: Base-Base interactions energy: -260.675 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.001 local terms energy: -122.283834 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -37.213 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -385.682516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.682516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816518 (E_RNA) where: Base-Base interactions energy: -249.958 where: short stacking energy: -125.518 Base-Backbone interact. energy: -1.182 local terms energy: -134.677072 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -41.335 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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -332.943425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.943425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.103810 (E_RNA) where: Base-Base interactions energy: -228.800 where: short stacking energy: -110.319 Base-Backbone interact. energy: -0.526 local terms energy: -103.777941 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -305.108091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.108091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.471465 (E_RNA) where: Base-Base interactions energy: -191.021 where: short stacking energy: -82.526 Base-Backbone interact. energy: -0.099 local terms energy: -114.351352 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -281.232050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.232050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.259609 (E_RNA) where: Base-Base interactions energy: -181.978 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.560 local terms energy: -98.721779 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -21.259 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: 227 Temperature: 1.300000 Total energy: -270.070268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.070268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.112814 (E_RNA) where: Base-Base interactions energy: -186.541 where: short stacking energy: -85.928 Base-Backbone interact. energy: -1.346 local terms energy: -82.225995 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -18.329 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: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -268.352854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.352854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.413856 (E_RNA) where: Base-Base interactions energy: -178.571 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.781 local terms energy: -89.061687 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -405.041261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.041261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.044277 (E_RNA) where: Base-Base interactions energy: -265.872 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.558 local terms energy: -138.613843 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -39.787 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: 228 Temperature: 0.950000 Total energy: -402.707354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.707354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.745950 (E_RNA) where: Base-Base interactions energy: -272.914 where: short stacking energy: -134.232 Base-Backbone interact. energy: -1.763 local terms energy: -128.068825 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -39.494 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -395.018687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.018687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.024716 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -127.421 Base-Backbone interact. energy: -0.606 local terms energy: -130.750535 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -38.123 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: 228 Temperature: 1.050000 Total energy: -361.006962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.006962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.008608 (E_RNA) where: Base-Base interactions energy: -248.883 where: short stacking energy: -121.447 Base-Backbone interact. energy: -1.359 local terms energy: -110.766417 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -33.828 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -369.152340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.152340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.346785 (E_RNA) where: Base-Base interactions energy: -248.466 where: short stacking energy: -122.903 Base-Backbone interact. energy: -0.023 local terms energy: -120.857739 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -308.658863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.658863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.745736 (E_RNA) where: Base-Base interactions energy: -206.845 where: short stacking energy: -97.151 Base-Backbone interact. energy: 0.520 local terms energy: -102.421068 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -287.726574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.726574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.359040 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -94.360 Base-Backbone interact. energy: 0.024 local terms energy: -95.906902 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -269.388869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.388869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.470857 (E_RNA) where: Base-Base interactions energy: -170.861 where: short stacking energy: -78.398 Base-Backbone interact. energy: -0.276 local terms energy: -98.334018 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -289.391411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.391411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.665936 (E_RNA) where: Base-Base interactions energy: -189.150 where: short stacking energy: -95.933 Base-Backbone interact. energy: 2.465 local terms energy: -102.981485 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -26.142 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: 228 Temperature: 1.350000 Total energy: -268.531029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.531029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.679009 (E_RNA) where: Base-Base interactions energy: -173.876 where: short stacking energy: -91.051 Base-Backbone interact. energy: -1.419 local terms energy: -93.383267 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -19.565 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: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -399.473106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.473106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.509253 (E_RNA) where: Base-Base interactions energy: -278.327 where: short stacking energy: -130.107 Base-Backbone interact. energy: -1.127 local terms energy: -120.054931 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -32.132 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: 229 Temperature: 0.950000 Total energy: -397.330400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.330400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.404338 (E_RNA) where: Base-Base interactions energy: -269.349 where: short stacking energy: -127.793 Base-Backbone interact. energy: 0.048 local terms energy: -128.103491 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -392.573297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.573297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.613841 (E_RNA) where: Base-Base interactions energy: -268.045 where: short stacking energy: -138.891 Base-Backbone interact. energy: -0.453 local terms energy: -124.116093 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -37.924 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -360.035024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.035024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.213842 (E_RNA) where: Base-Base interactions energy: -244.786 where: short stacking energy: -101.242 Base-Backbone interact. energy: -0.293 local terms energy: -115.134683 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -29.354 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -347.991775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.991775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.054875 (E_RNA) where: Base-Base interactions energy: -238.767 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.177 local terms energy: -109.110829 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -31.390 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -307.847352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.847352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.897672 (E_RNA) where: Base-Base interactions energy: -209.756 where: short stacking energy: -99.614 Base-Backbone interact. energy: -0.261 local terms energy: -97.880588 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -294.338466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.338466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.498390 (E_RNA) where: Base-Base interactions energy: -186.188 where: short stacking energy: -97.177 Base-Backbone interact. energy: -0.130 local terms energy: -108.180436 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -23.131 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -284.698292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.698292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.032989 (E_RNA) where: Base-Base interactions energy: -184.514 where: short stacking energy: -81.570 Base-Backbone interact. energy: -0.096 local terms energy: -100.423652 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -17.823 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -297.204838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.204838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.233759 (E_RNA) where: Base-Base interactions energy: -185.966 where: short stacking energy: -87.758 Base-Backbone interact. energy: -0.013 local terms energy: -111.255137 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -22.250 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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -255.741567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.741567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.228813 (E_RNA) where: Base-Base interactions energy: -177.092 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.246 local terms energy: -78.890563 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -19.112 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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -415.745913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.745913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.826270 (E_RNA) where: Base-Base interactions energy: -278.827 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.499 local terms energy: -136.499330 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -39.559 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: 230 Temperature: 0.950000 Total energy: -404.121752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.121752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.540367 (E_RNA) where: Base-Base interactions energy: -273.460 where: short stacking energy: -134.099 Base-Backbone interact. energy: -0.101 local terms energy: -130.978587 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -370.638614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.638614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.709518 (E_RNA) where: Base-Base interactions energy: -252.048 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.001 local terms energy: -118.661044 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -388.734034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.734034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.842211 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -117.614 Base-Backbone interact. energy: -0.506 local terms energy: -129.487519 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -344.967616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.967616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.967616 (E_RNA) where: Base-Base interactions energy: -231.769 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.428 local terms energy: -112.770508 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -320.202086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.202086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.202086 (E_RNA) where: Base-Base interactions energy: -211.257 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.238 local terms energy: -108.706354 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -287.048388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.048388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.101147 (E_RNA) where: Base-Base interactions energy: -188.915 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.983 local terms energy: -97.203519 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -25.144 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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -279.777537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.777537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.825204 (E_RNA) where: Base-Base interactions energy: -180.623 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.142 local terms energy: -99.060441 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -19.209 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -289.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.882250 (E_RNA) where: Base-Base interactions energy: -186.444 where: short stacking energy: -90.254 Base-Backbone interact. energy: 0.585 local terms energy: -104.023508 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -276.443717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.443717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.604011 (E_RNA) where: Base-Base interactions energy: -180.386 where: short stacking energy: -89.539 Base-Backbone interact. energy: 1.393 local terms energy: -97.611505 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -18.778 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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -404.715896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.715896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.774416 (E_RNA) where: Base-Base interactions energy: -269.681 where: short stacking energy: -125.231 Base-Backbone interact. energy: -1.404 local terms energy: -133.688936 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -405.167688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.167688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.245499 (E_RNA) where: Base-Base interactions energy: -276.597 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.276 local terms energy: -128.373081 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -374.422171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.422171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.494818 (E_RNA) where: Base-Base interactions energy: -251.605 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.586 local terms energy: -122.304098 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -35.518 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -333.194672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.194672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.249527 (E_RNA) where: Base-Base interactions energy: -220.394 where: short stacking energy: -111.818 Base-Backbone interact. energy: -0.341 local terms energy: -112.514258 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -381.042028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.042028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.275709 (E_RNA) where: Base-Base interactions energy: -253.660 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.599 local terms energy: -127.016911 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -309.234852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.234852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.266270 (E_RNA) where: Base-Base interactions energy: -208.135 where: short stacking energy: -96.615 Base-Backbone interact. energy: -1.000 local terms energy: -100.131899 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -330.174850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.174850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.375803 (E_RNA) where: Base-Base interactions energy: -218.384 where: short stacking energy: -97.877 Base-Backbone interact. energy: -0.132 local terms energy: -111.859904 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -277.991873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.991873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.127121 (E_RNA) where: Base-Base interactions energy: -188.302 where: short stacking energy: -91.983 Base-Backbone interact. energy: 4.723 local terms energy: -94.548498 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -16.573 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: 231 Temperature: 1.300000 Total energy: -271.359965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.359965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.626436 (E_RNA) where: Base-Base interactions energy: -181.514 where: short stacking energy: -82.160 Base-Backbone interact. energy: -0.344 local terms energy: -89.768705 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -17.292 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -270.163782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.163782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.238005 (E_RNA) where: Base-Base interactions energy: -172.493 where: short stacking energy: -87.968 Base-Backbone interact. energy: -0.500 local terms energy: -97.245600 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -17.931 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -402.757224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.757224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.812412 (E_RNA) where: Base-Base interactions energy: -273.400 where: short stacking energy: -116.525 Base-Backbone interact. energy: -0.705 local terms energy: -128.707550 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -36.197 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -396.451248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.451248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.619056 (E_RNA) where: Base-Base interactions energy: -264.682 where: short stacking energy: -130.131 Base-Backbone interact. energy: -3.130 local terms energy: -128.806809 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -39.078 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -384.618888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.618888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.844241 (E_RNA) where: Base-Base interactions energy: -258.418 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.924 local terms energy: -125.502159 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -339.259262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.259262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.326570 (E_RNA) where: Base-Base interactions energy: -222.377 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.608 local terms energy: -116.341441 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -28.517 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -353.661035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.661035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.858356 (E_RNA) where: Base-Base interactions energy: -244.874 where: short stacking energy: -111.824 Base-Backbone interact. energy: 0.439 local terms energy: -109.423176 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -334.296045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.296045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.390445 (E_RNA) where: Base-Base interactions energy: -215.847 where: short stacking energy: -95.815 Base-Backbone interact. energy: -0.164 local terms energy: -118.380174 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -27.642 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: 232 Temperature: 1.200000 Total energy: -306.463184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.463184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.615162 (E_RNA) where: Base-Base interactions energy: -202.693 where: short stacking energy: -86.273 Base-Backbone interact. energy: -0.280 local terms energy: -103.642410 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -19.508 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -293.433231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.433231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.518896 (E_RNA) where: Base-Base interactions energy: -198.253 where: short stacking energy: -93.063 Base-Backbone interact. energy: -0.213 local terms energy: -95.052767 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -23.896 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: 232 Temperature: 1.300000 Total energy: -269.392962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.392962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.398901 (E_RNA) where: Base-Base interactions energy: -174.644 where: short stacking energy: -74.880 Base-Backbone interact. energy: -0.177 local terms energy: -94.577909 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -269.563345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.563345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.715480 (E_RNA) where: Base-Base interactions energy: -181.166 where: short stacking energy: -75.665 Base-Backbone interact. energy: -0.649 local terms energy: -87.900478 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -415.642797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.642797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.658318 (E_RNA) where: Base-Base interactions energy: -280.780 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.280 local terms energy: -134.598751 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -37.690 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: 233 Temperature: 0.950000 Total energy: -401.551264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.551264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.610689 (E_RNA) where: Base-Base interactions energy: -267.663 where: short stacking energy: -127.351 Base-Backbone interact. energy: -0.550 local terms energy: -133.397688 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -396.178889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.178889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.262692 (E_RNA) where: Base-Base interactions energy: -263.085 where: short stacking energy: -118.780 Base-Backbone interact. energy: -1.044 local terms energy: -132.133524 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -359.421442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.421442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.501923 (E_RNA) where: Base-Base interactions energy: -241.413 where: short stacking energy: -119.146 Base-Backbone interact. energy: -0.420 local terms energy: -117.668207 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -350.243439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.299016 (E_RNA) where: Base-Base interactions energy: -234.036 where: short stacking energy: -109.445 Base-Backbone interact. energy: -0.085 local terms energy: -116.178799 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -349.477634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.477634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.747677 (E_RNA) where: Base-Base interactions energy: -240.646 where: short stacking energy: -107.837 Base-Backbone interact. energy: -0.357 local terms energy: -108.744173 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -300.120871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.120871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.199164 (E_RNA) where: Base-Base interactions energy: -206.169 where: short stacking energy: -94.560 Base-Backbone interact. energy: -0.042 local terms energy: -93.988483 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -23.807 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -301.950913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.950913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.550304 (E_RNA) where: Base-Base interactions energy: -208.729 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.055 local terms energy: -93.766632 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -281.813952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.813952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.102733 (E_RNA) where: Base-Base interactions energy: -199.366 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.223 local terms energy: -82.513093 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -252.753383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.753383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.138916 (E_RNA) where: Base-Base interactions energy: -168.024 where: short stacking energy: -79.992 Base-Backbone interact. energy: -0.930 local terms energy: -84.185173 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -399.372347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.372347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.519742 (E_RNA) where: Base-Base interactions energy: -278.452 where: short stacking energy: -129.916 Base-Backbone interact. energy: -0.487 local terms energy: -120.579790 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -410.661110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.661110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.713902 (E_RNA) where: Base-Base interactions energy: -272.026 where: short stacking energy: -126.162 Base-Backbone interact. energy: -0.608 local terms energy: -138.079444 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -383.991125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.991125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.009146 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.059 local terms energy: -125.244840 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -35.075 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: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -375.296222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.296222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.439372 (E_RNA) where: Base-Base interactions energy: -251.703 where: short stacking energy: -120.442 Base-Backbone interact. energy: -0.056 local terms energy: -123.680726 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -374.931098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.931098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.087640 (E_RNA) where: Base-Base interactions energy: -258.911 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.544 local terms energy: -115.632996 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -346.956949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.956949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.246966 (E_RNA) where: Base-Base interactions energy: -238.302 where: short stacking energy: -111.297 Base-Backbone interact. energy: 0.635 local terms energy: -109.579295 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -295.156176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.156176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.266456 (E_RNA) where: Base-Base interactions energy: -196.466 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.094 local terms energy: -98.706595 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -22.674 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -304.684442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.684442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.941117 (E_RNA) where: Base-Base interactions energy: -193.740 where: short stacking energy: -98.689 Base-Backbone interact. energy: -0.386 local terms energy: -110.815825 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -297.735633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.735633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.845194 (E_RNA) where: Base-Base interactions energy: -190.050 where: short stacking energy: -101.841 Base-Backbone interact. energy: 0.727 local terms energy: -108.521530 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -28.463 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -255.739382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.739382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.764120 (E_RNA) where: Base-Base interactions energy: -162.713 where: short stacking energy: -78.256 Base-Backbone interact. energy: -1.284 local terms energy: -91.767631 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -19.340 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -399.935520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.935520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.087365 (E_RNA) where: Base-Base interactions energy: -259.438 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.433 local terms energy: -140.215759 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -400.783491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.783491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.963557 (E_RNA) where: Base-Base interactions energy: -266.896 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.995 local terms energy: -133.072926 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -395.562485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.562485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.586751 (E_RNA) where: Base-Base interactions energy: -261.511 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.919 local terms energy: -133.156823 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -380.721133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.721133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731217 (E_RNA) where: Base-Base interactions energy: -258.427 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.383 local terms energy: -121.920631 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -34.421 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: 235 Temperature: 1.100000 Total energy: -367.389369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.389369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.538550 (E_RNA) where: Base-Base interactions energy: -245.534 where: short stacking energy: -119.728 Base-Backbone interact. energy: -1.364 local terms energy: -120.641177 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -35.315 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -357.253809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.253809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.403805 (E_RNA) where: Base-Base interactions energy: -244.593 where: short stacking energy: -123.732 Base-Backbone interact. energy: -0.001 local terms energy: -112.809499 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -35.587 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -292.950872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.950872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.994993 (E_RNA) where: Base-Base interactions energy: -196.673 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.236 local terms energy: -96.085972 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -16.886 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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -289.757313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.757313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.900339 (E_RNA) where: Base-Base interactions energy: -183.974 where: short stacking energy: -95.838 Base-Backbone interact. energy: -0.670 local terms energy: -105.256562 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -21.148 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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -274.728020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.728020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.920391 (E_RNA) where: Base-Base interactions energy: -201.212 where: short stacking energy: -89.872 Base-Backbone interact. energy: -0.755 local terms energy: -72.953826 where: bonds (distance) C4'-P energy: -5.164 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -272.452202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.452202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.490999 (E_RNA) where: Base-Base interactions energy: -182.593 where: short stacking energy: -80.691 Base-Backbone interact. energy: 0.930 local terms energy: -90.827528 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -405.654001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.654001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.654001 (E_RNA) where: Base-Base interactions energy: -275.660 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.734 local terms energy: -129.259511 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: -0.000 (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: 236 Temperature: 0.950000 Total energy: -402.205556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.205556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.235884 (E_RNA) where: Base-Base interactions energy: -271.268 where: short stacking energy: -127.225 Base-Backbone interact. energy: -0.885 local terms energy: -130.082980 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -401.885583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.885583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.925800 (E_RNA) where: Base-Base interactions energy: -274.939 where: short stacking energy: -139.730 Base-Backbone interact. energy: -0.250 local terms energy: -126.736534 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -384.328383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.328383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.539353 (E_RNA) where: Base-Base interactions energy: -243.341 where: short stacking energy: -111.985 Base-Backbone interact. energy: -0.426 local terms energy: -140.772225 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -370.275850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.275850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.279889 (E_RNA) where: Base-Base interactions energy: -240.293 where: short stacking energy: -110.397 Base-Backbone interact. energy: -0.007 local terms energy: -129.979316 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -341.434719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.434719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.589750 (E_RNA) where: Base-Base interactions energy: -229.918 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.587 local terms energy: -111.084113 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -28.462 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -328.770688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.770688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.853054 (E_RNA) where: Base-Base interactions energy: -214.525 where: short stacking energy: -99.104 Base-Backbone interact. energy: -0.007 local terms energy: -114.321102 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -25.088 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: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -274.279810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.279810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.349934 (E_RNA) where: Base-Base interactions energy: -182.331 where: short stacking energy: -83.595 Base-Backbone interact. energy: -0.279 local terms energy: -91.739543 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -23.286 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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -276.831454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.831454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.389228 (E_RNA) where: Base-Base interactions energy: -163.945 where: short stacking energy: -88.210 Base-Backbone interact. energy: -0.223 local terms energy: -113.220506 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -25.157 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -269.787202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.787202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.838383 (E_RNA) where: Base-Base interactions energy: -178.687 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.049 local terms energy: -91.102013 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -19.907 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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -413.638086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.638086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.787313 (E_RNA) where: Base-Base interactions energy: -276.812 where: short stacking energy: -139.585 Base-Backbone interact. energy: -0.984 local terms energy: -135.991299 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -415.861981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.861981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.985254 (E_RNA) where: Base-Base interactions energy: -279.394 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.458 local terms energy: -136.132843 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -381.450016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.450016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.495329 (E_RNA) where: Base-Base interactions energy: -260.029 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.252 local terms energy: -121.213818 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -34.148 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: 237 Temperature: 1.050000 Total energy: -369.012310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.012310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.029788 (E_RNA) where: Base-Base interactions energy: -248.347 where: short stacking energy: -114.134 Base-Backbone interact. energy: -0.146 local terms energy: -120.536950 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -32.330 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -356.408940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.408940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.408940 (E_RNA) where: Base-Base interactions energy: -231.716 where: short stacking energy: -121.082 Base-Backbone interact. energy: 0.045 local terms energy: -124.737966 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -32.366 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: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -372.480160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.480160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.518108 (E_RNA) where: Base-Base interactions energy: -256.610 where: short stacking energy: -111.856 Base-Backbone interact. energy: -0.414 local terms energy: -115.494279 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -321.984151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.984151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.139271 (E_RNA) where: Base-Base interactions energy: -221.925 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.227 local terms energy: -99.986894 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -25.797 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: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -280.968225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.968225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.008156 (E_RNA) where: Base-Base interactions energy: -176.284 where: short stacking energy: -78.571 Base-Backbone interact. energy: -0.845 local terms energy: -103.878544 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -273.242041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.242041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.615170 (E_RNA) where: Base-Base interactions energy: -175.195 where: short stacking energy: -95.461 Base-Backbone interact. energy: -0.168 local terms energy: -98.252086 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -270.634882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.634882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.924075 (E_RNA) where: Base-Base interactions energy: -176.070 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.001 local terms energy: -94.853405 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -408.504175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.504175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.535083 (E_RNA) where: Base-Base interactions energy: -270.697 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.158 local terms energy: -137.679947 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -38.788 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: 238 Temperature: 0.950000 Total energy: -398.538719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.538719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.538719 (E_RNA) where: Base-Base interactions energy: -270.345 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.467 local terms energy: -127.726596 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -38.128 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: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -367.287247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.287247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.323549 (E_RNA) where: Base-Base interactions energy: -240.298 where: short stacking energy: -113.420 Base-Backbone interact. energy: -1.025 local terms energy: -126.000376 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -31.446 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -375.777080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.777080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.856529 (E_RNA) where: Base-Base interactions energy: -248.959 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.022 local terms energy: -126.875764 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -39.199 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -387.908778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.908778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.009277 (E_RNA) where: Base-Base interactions energy: -256.915 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.059 local terms energy: -131.035980 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -343.815140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.815140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.815140 (E_RNA) where: Base-Base interactions energy: -223.551 where: short stacking energy: -101.326 Base-Backbone interact. energy: -0.036 local terms energy: -120.227910 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -32.814 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -323.921337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.921337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.987682 (E_RNA) where: Base-Base interactions energy: -214.517 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.399 local terms energy: -109.071410 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -33.930 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: 238 Temperature: 1.250000 Total energy: -292.684589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.684589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.841228 (E_RNA) where: Base-Base interactions energy: -188.897 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.076 local terms energy: -103.867618 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -291.316048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.316048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.343301 (E_RNA) where: Base-Base interactions energy: -194.548 where: short stacking energy: -86.918 Base-Backbone interact. energy: 0.023 local terms energy: -96.818749 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -264.618275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.618275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.835503 (E_RNA) where: Base-Base interactions energy: -186.802 where: short stacking energy: -92.937 Base-Backbone interact. energy: -0.602 local terms energy: -77.431634 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -399.035973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.035973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.186844 (E_RNA) where: Base-Base interactions energy: -278.957 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.079 local terms energy: -120.151135 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -33.812 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: 239 Temperature: 0.950000 Total energy: -400.612704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.612704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.659886 (E_RNA) where: Base-Base interactions energy: -264.691 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.061 local terms energy: -135.908404 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -385.061620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.061620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.170101 (E_RNA) where: Base-Base interactions energy: -253.284 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.607 local terms energy: -131.279731 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -30.906 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: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -365.533990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.533990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.533990 (E_RNA) where: Base-Base interactions energy: -235.694 where: short stacking energy: -122.698 Base-Backbone interact. energy: -1.166 local terms energy: -128.673978 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -339.449347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.449347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.528545 (E_RNA) where: Base-Base interactions energy: -225.730 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.035 local terms energy: -113.764326 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -345.495339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.495339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.737948 (E_RNA) where: Base-Base interactions energy: -233.644 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.561 local terms energy: -111.532729 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -32.482 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: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -297.971705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.971705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.257868 (E_RNA) where: Base-Base interactions energy: -195.457 where: short stacking energy: -94.771 Base-Backbone interact. energy: 1.106 local terms energy: -103.907432 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -282.573663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.573663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.648933 (E_RNA) where: Base-Base interactions energy: -178.668 where: short stacking energy: -96.907 Base-Backbone interact. energy: -0.079 local terms energy: -103.901599 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -22.646 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: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -273.654295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.654295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.895484 (E_RNA) where: Base-Base interactions energy: -184.994 where: short stacking energy: -88.364 Base-Backbone interact. energy: -0.820 local terms energy: -88.082243 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -269.566965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.566965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.633792 (E_RNA) where: Base-Base interactions energy: -178.390 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.586 local terms energy: -90.658041 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -15.863 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -411.262682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.262682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.321462 (E_RNA) where: Base-Base interactions energy: -278.115 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.004 local terms energy: -133.202115 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -393.564002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.564002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.602932 (E_RNA) where: Base-Base interactions energy: -267.507 where: short stacking energy: -129.296 Base-Backbone interact. energy: -0.014 local terms energy: -126.081557 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -375.244114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.244114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.247309 (E_RNA) where: Base-Base interactions energy: -244.852 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.231 local terms energy: -130.163666 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -33.716 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: 240 Temperature: 1.050000 Total energy: -353.644504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.644504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.681537 (E_RNA) where: Base-Base interactions energy: -234.361 where: short stacking energy: -107.478 Base-Backbone interact. energy: -0.838 local terms energy: -118.482205 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -352.841065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.841065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.002414 (E_RNA) where: Base-Base interactions energy: -230.016 where: short stacking energy: -110.219 Base-Backbone interact. energy: -0.123 local terms energy: -122.863401 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -325.070434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.070434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.313135 (E_RNA) where: Base-Base interactions energy: -221.247 where: short stacking energy: -101.446 Base-Backbone interact. energy: -0.068 local terms energy: -103.998505 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -27.699 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: 240 Temperature: 1.200000 Total energy: -295.468210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.468210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.534461 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -96.316 Base-Backbone interact. energy: -1.335 local terms energy: -102.580386 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -21.995 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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -323.312635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.312635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.673510 (E_RNA) where: Base-Base interactions energy: -218.732 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.302 local terms energy: -104.640112 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -273.476944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.476944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.600484 (E_RNA) where: Base-Base interactions energy: -177.658 where: short stacking energy: -81.712 Base-Backbone interact. energy: -0.557 local terms energy: -95.385535 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -18.720 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: 240 Temperature: 1.350000 Total energy: -224.008814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.008814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.343080 (E_RNA) where: Base-Base interactions energy: -144.367 where: short stacking energy: -61.064 Base-Backbone interact. energy: 0.194 local terms energy: -80.170025 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -6.504 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: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -407.679244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.679244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.729930 (E_RNA) where: Base-Base interactions energy: -280.456 where: short stacking energy: -131.300 Base-Backbone interact. energy: -0.562 local terms energy: -126.711523 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -401.463941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.463941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.497225 (E_RNA) where: Base-Base interactions energy: -275.226 where: short stacking energy: -134.931 Base-Backbone interact. energy: -0.103 local terms energy: -126.167794 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -38.623 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -395.268591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.268591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.390721 (E_RNA) where: Base-Base interactions energy: -272.638 where: short stacking energy: -139.384 Base-Backbone interact. energy: 4.123 local terms energy: -126.876118 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -373.339470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.339470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.719060 (E_RNA) where: Base-Base interactions energy: -253.284 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.002 local terms energy: -120.432353 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -357.976280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.976280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.098257 (E_RNA) where: Base-Base interactions energy: -250.037 where: short stacking energy: -112.238 Base-Backbone interact. energy: 0.178 local terms energy: -108.239417 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -350.175061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.175061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.249237 (E_RNA) where: Base-Base interactions energy: -241.646 where: short stacking energy: -103.365 Base-Backbone interact. energy: 0.363 local terms energy: -108.965887 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -290.719700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.719700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.766576 (E_RNA) where: Base-Base interactions energy: -191.710 where: short stacking energy: -85.823 Base-Backbone interact. energy: -1.062 local terms energy: -97.994997 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -25.756 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: 241 Temperature: 1.250000 Total energy: -327.044895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.044895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.045468 (E_RNA) where: Base-Base interactions energy: -216.820 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.131 local terms energy: -110.094511 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -275.644335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.644335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.644929 (E_RNA) where: Base-Base interactions energy: -187.265 where: short stacking energy: -95.885 Base-Backbone interact. energy: -0.901 local terms energy: -87.479049 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -25.473 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: 241 Temperature: 1.350000 Total energy: -257.549331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.549331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.780499 (E_RNA) where: Base-Base interactions energy: -165.654 where: short stacking energy: -78.266 Base-Backbone interact. energy: -0.638 local terms energy: -91.488470 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -406.399275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.399275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.581808 (E_RNA) where: Base-Base interactions energy: -273.945 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.546 local terms energy: -132.090375 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -395.939694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.939694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.130248 (E_RNA) where: Base-Base interactions energy: -266.116 where: short stacking energy: -121.303 Base-Backbone interact. energy: -0.683 local terms energy: -129.331739 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -393.024544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.024544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.024544 (E_RNA) where: Base-Base interactions energy: -268.370 where: short stacking energy: -124.928 Base-Backbone interact. energy: -0.007 local terms energy: -124.647390 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.050000 Total energy: -377.918501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.918501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.918501 (E_RNA) where: Base-Base interactions energy: -249.764 where: short stacking energy: -125.916 Base-Backbone interact. energy: -0.760 local terms energy: -127.394129 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.100000 Total energy: -377.170637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.170637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.179718 (E_RNA) where: Base-Base interactions energy: -252.545 where: short stacking energy: -114.706 Base-Backbone interact. energy: -0.873 local terms energy: -123.761831 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -33.207 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: 242 Temperature: 1.150000 Total energy: -358.913998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.913998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.958378 (E_RNA) where: Base-Base interactions energy: -244.744 where: short stacking energy: -116.659 Base-Backbone interact. energy: -0.499 local terms energy: -113.715148 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -35.851 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: 242 Temperature: 1.200000 Total energy: -310.448032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.448032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.465427 (E_RNA) where: Base-Base interactions energy: -215.877 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.093 local terms energy: -94.495781 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -20.833 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -295.485943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.485943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.981109 (E_RNA) where: Base-Base interactions energy: -200.904 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.062 local terms energy: -95.014626 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -293.632584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.632584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.641641 (E_RNA) where: Base-Base interactions energy: -201.228 where: short stacking energy: -99.674 Base-Backbone interact. energy: -2.493 local terms energy: -90.920443 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -283.472680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.472680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.626584 (E_RNA) where: Base-Base interactions energy: -188.592 where: short stacking energy: -89.786 Base-Backbone interact. energy: -0.137 local terms energy: -94.897107 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -21.016 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: 243 Temperature: 0.900000 Total energy: -410.444103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.444103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.449185 (E_RNA) where: Base-Base interactions energy: -270.861 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.145 local terms energy: -139.442573 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -39.462 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: 243 Temperature: 0.950000 Total energy: -401.043362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.043362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.066807 (E_RNA) where: Base-Base interactions energy: -269.747 where: short stacking energy: -134.326 Base-Backbone interact. energy: -1.095 local terms energy: -130.225083 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -37.047 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: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -375.780276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.780276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.060611 (E_RNA) where: Base-Base interactions energy: -249.343 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.281 local terms energy: -126.436929 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -359.112202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.112202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.140227 (E_RNA) where: Base-Base interactions energy: -238.837 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.261 local terms energy: -120.042276 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -31.490 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: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -378.158122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.158122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.186186 (E_RNA) where: Base-Base interactions energy: -252.849 where: short stacking energy: -121.471 Base-Backbone interact. energy: -0.615 local terms energy: -124.721887 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.945 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -361.823888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.823888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.929155 (E_RNA) where: Base-Base interactions energy: -248.988 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.006 local terms energy: -112.935153 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -34.686 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: 243 Temperature: 1.200000 Total energy: -319.061567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.061567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.103069 (E_RNA) where: Base-Base interactions energy: -203.878 where: short stacking energy: -94.612 Base-Backbone interact. energy: -1.721 local terms energy: -113.504146 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -24.313 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: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -253.617266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.617266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.719993 (E_RNA) where: Base-Base interactions energy: -174.243 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.220 local terms energy: -79.256908 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -13.039 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -281.030645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.030645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.082652 (E_RNA) where: Base-Base interactions energy: -170.741 where: short stacking energy: -77.931 Base-Backbone interact. energy: -1.567 local terms energy: -108.774127 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -18.201 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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -258.850714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.850714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.008165 (E_RNA) where: Base-Base interactions energy: -178.446 where: short stacking energy: -89.810 Base-Backbone interact. energy: 0.034 local terms energy: -80.596428 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -394.115147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.115147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.151752 (E_RNA) where: Base-Base interactions energy: -264.150 where: short stacking energy: -116.305 Base-Backbone interact. energy: -0.470 local terms energy: -129.531646 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -35.285 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: 244 Temperature: 0.950000 Total energy: -399.990330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.990330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.062450 (E_RNA) where: Base-Base interactions energy: -267.095 where: short stacking energy: -129.337 Base-Backbone interact. energy: -0.381 local terms energy: -132.586363 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -398.050425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.050425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.059956 (E_RNA) where: Base-Base interactions energy: -269.609 where: short stacking energy: -124.889 Base-Backbone interact. energy: 0.929 local terms energy: -129.379325 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -36.992 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -381.317505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.317505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.358705 (E_RNA) where: Base-Base interactions energy: -257.120 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.584 local terms energy: -123.654219 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -38.409 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: 244 Temperature: 1.100000 Total energy: -370.106668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.106668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.271063 (E_RNA) where: Base-Base interactions energy: -253.820 where: short stacking energy: -114.215 Base-Backbone interact. energy: 1.353 local terms energy: -117.804222 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -34.572 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -337.433871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.433871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.588057 (E_RNA) where: Base-Base interactions energy: -230.056 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.708 local terms energy: -106.824180 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -306.319999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.319999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.375300 (E_RNA) where: Base-Base interactions energy: -202.437 where: short stacking energy: -100.935 Base-Backbone interact. energy: 1.128 local terms energy: -105.065963 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -27.789 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: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -314.287023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.287023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.411140 (E_RNA) where: Base-Base interactions energy: -215.801 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.185 local terms energy: -98.425087 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -270.263718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.263718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.412906 (E_RNA) where: Base-Base interactions energy: -167.755 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.227 local terms energy: -102.431018 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -283.252636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.252636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.288927 (E_RNA) where: Base-Base interactions energy: -188.388 where: short stacking energy: -81.261 Base-Backbone interact. energy: -0.399 local terms energy: -94.502365 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -18.625 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: 245 Temperature: 0.900000 Total energy: -404.405996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.405996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.416515 (E_RNA) where: Base-Base interactions energy: -278.090 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.703 local terms energy: -125.624104 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -35.632 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: 245 Temperature: 0.950000 Total energy: -396.349749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.349749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.349749 (E_RNA) where: Base-Base interactions energy: -268.800 where: short stacking energy: -125.505 Base-Backbone interact. energy: -0.064 local terms energy: -127.485459 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.000000 Total energy: -388.246904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.246904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.352168 (E_RNA) where: Base-Base interactions energy: -259.842 where: short stacking energy: -130.113 Base-Backbone interact. energy: -0.722 local terms energy: -127.788212 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -379.312341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.312341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.365323 (E_RNA) where: Base-Base interactions energy: -253.180 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.104 local terms energy: -126.081334 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -34.114 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: 245 Temperature: 1.100000 Total energy: -369.115817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.115817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.145127 (E_RNA) where: Base-Base interactions energy: -250.708 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.084 local terms energy: -118.353188 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -35.936 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -328.067039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.067039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.100771 (E_RNA) where: Base-Base interactions energy: -222.308 where: short stacking energy: -107.590 Base-Backbone interact. energy: -0.349 local terms energy: -105.443646 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -28.093 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: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -296.283000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.283000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.321858 (E_RNA) where: Base-Base interactions energy: -196.062 where: short stacking energy: -86.580 Base-Backbone interact. energy: -0.086 local terms energy: -100.173275 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -19.242 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: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -285.211265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.211265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.156287 (E_RNA) where: Base-Base interactions energy: -195.051 where: short stacking energy: -86.708 Base-Backbone interact. energy: 1.797 local terms energy: -92.901806 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -262.179650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.179650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.356427 (E_RNA) where: Base-Base interactions energy: -161.158 where: short stacking energy: -70.950 Base-Backbone interact. energy: -0.594 local terms energy: -100.604243 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -19.451 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -276.496317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.496317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.697502 (E_RNA) where: Base-Base interactions energy: -175.124 where: short stacking energy: -80.352 Base-Backbone interact. energy: -0.894 local terms energy: -100.679573 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -402.631557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.631557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.642999 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.260 local terms energy: -130.915141 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -39.619 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: 246 Temperature: 0.950000 Total energy: -393.589181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.589181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.889489 (E_RNA) where: Base-Base interactions energy: -262.408 where: short stacking energy: -135.672 Base-Backbone interact. energy: -0.213 local terms energy: -131.268669 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -399.077477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.077477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.108806 (E_RNA) where: Base-Base interactions energy: -268.713 where: short stacking energy: -124.201 Base-Backbone interact. energy: -0.297 local terms energy: -130.098791 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -40.657 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: 246 Temperature: 1.050000 Total energy: -392.323243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.323243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.441791 (E_RNA) where: Base-Base interactions energy: -262.233 where: short stacking energy: -121.393 Base-Backbone interact. energy: -0.297 local terms energy: -129.911851 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -346.979160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.979160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.044312 (E_RNA) where: Base-Base interactions energy: -234.256 where: short stacking energy: -125.457 Base-Backbone interact. energy: -0.050 local terms energy: -112.738742 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -31.685 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: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -339.109349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.109349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.359937 (E_RNA) where: Base-Base interactions energy: -231.137 where: short stacking energy: -103.508 Base-Backbone interact. energy: -0.852 local terms energy: -107.370503 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -330.342483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.342483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.573818 (E_RNA) where: Base-Base interactions energy: -210.648 where: short stacking energy: -103.392 Base-Backbone interact. energy: -0.008 local terms energy: -119.917641 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -285.385557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.385557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.820357 (E_RNA) where: Base-Base interactions energy: -188.428 where: short stacking energy: -99.434 Base-Backbone interact. energy: -0.235 local terms energy: -97.157058 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -292.322704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.322704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.430175 (E_RNA) where: Base-Base interactions energy: -198.266 where: short stacking energy: -86.692 Base-Backbone interact. energy: -0.057 local terms energy: -94.106604 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -21.130 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -269.514017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.514017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.749745 (E_RNA) where: Base-Base interactions energy: -166.722 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.073 local terms energy: -102.954825 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -408.180834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.180834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.284738 (E_RNA) where: Base-Base interactions energy: -276.538 where: short stacking energy: -132.232 Base-Backbone interact. energy: -1.290 local terms energy: -130.456169 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -380.979670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.979670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.003602 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -129.696 Base-Backbone interact. energy: -0.223 local terms energy: -131.199419 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -36.400 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: 247 Temperature: 1.000000 Total energy: -409.974672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.974672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.989069 (E_RNA) where: Base-Base interactions energy: -277.304 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.001 local terms energy: -132.683230 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -389.143039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.143039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.270592 (E_RNA) where: Base-Base interactions energy: -257.824 where: short stacking energy: -121.663 Base-Backbone interact. energy: -0.003 local terms energy: -131.443950 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -38.521 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -338.863033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.863033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.913720 (E_RNA) where: Base-Base interactions energy: -230.475 where: short stacking energy: -101.150 Base-Backbone interact. energy: -0.556 local terms energy: -107.882719 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -24.237 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: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -359.913375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.913375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.122863 (E_RNA) where: Base-Base interactions energy: -237.485 where: short stacking energy: -111.947 Base-Backbone interact. energy: 1.144 local terms energy: -123.782593 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -316.184086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.184086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.219023 (E_RNA) where: Base-Base interactions energy: -212.574 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.425 local terms energy: -103.219946 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -27.189 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: 247 Temperature: 1.250000 Total energy: -289.866738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.866738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.923551 (E_RNA) where: Base-Base interactions energy: -188.742 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.228 local terms energy: -100.953489 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -22.183 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -284.923823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.923823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.320489 (E_RNA) where: Base-Base interactions energy: -188.972 where: short stacking energy: -92.229 Base-Backbone interact. energy: -0.783 local terms energy: -95.565549 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -23.636 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: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -268.524254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.524254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.808738 (E_RNA) where: Base-Base interactions energy: -174.309 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.438 local terms energy: -94.061754 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -16.234 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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -408.376387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.376387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.414072 (E_RNA) where: Base-Base interactions energy: -268.311 where: short stacking energy: -127.088 Base-Backbone interact. energy: -0.938 local terms energy: -139.165839 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -41.794 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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -384.695205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.695205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.703146 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.104 local terms energy: -128.375474 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -34.886 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -396.797634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.797634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.057955 (E_RNA) where: Base-Base interactions energy: -277.407 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.026 local terms energy: -119.625323 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -365.643535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.643535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.894326 (E_RNA) where: Base-Base interactions energy: -249.118 where: short stacking energy: -119.483 Base-Backbone interact. energy: -0.699 local terms energy: -116.077463 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -343.905595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.905595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.224555 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -104.558 Base-Backbone interact. energy: -1.917 local terms energy: -104.843952 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -351.540423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.540423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.563696 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.178 local terms energy: -116.840728 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -32.874 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: 248 Temperature: 1.200000 Total energy: -311.443028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.443028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.644298 (E_RNA) where: Base-Base interactions energy: -209.761 where: short stacking energy: -95.852 Base-Backbone interact. energy: -0.197 local terms energy: -101.686260 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -21.939 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: 248 Temperature: 1.250000 Total energy: -307.787012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.787012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.881806 (E_RNA) where: Base-Base interactions energy: -204.726 where: short stacking energy: -90.423 Base-Backbone interact. energy: 1.154 local terms energy: -104.310588 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -25.691 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: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -274.753334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.753334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.829419 (E_RNA) where: Base-Base interactions energy: -182.959 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.009 local terms energy: -91.861469 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -20.545 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -292.399835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.399835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436348 (E_RNA) where: Base-Base interactions energy: -186.719 where: short stacking energy: -83.419 Base-Backbone interact. energy: -0.613 local terms energy: -105.104372 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -412.757542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.757542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.004338 (E_RNA) where: Base-Base interactions energy: -271.809 where: short stacking energy: -139.288 Base-Backbone interact. energy: -1.003 local terms energy: -140.192893 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -41.562 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: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -395.273339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.273339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.337473 (E_RNA) where: Base-Base interactions energy: -267.160 where: short stacking energy: -126.978 Base-Backbone interact. energy: -0.260 local terms energy: -127.918152 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -36.841 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -393.476260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.476260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.683877 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -127.240 Base-Backbone interact. energy: -0.452 local terms energy: -138.531573 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -40.458 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -384.926601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.926601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.938655 (E_RNA) where: Base-Base interactions energy: -254.951 where: short stacking energy: -129.606 Base-Backbone interact. energy: -0.685 local terms energy: -129.302056 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -37.871 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: 249 Temperature: 1.100000 Total energy: -372.418199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.418199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.444101 (E_RNA) where: Base-Base interactions energy: -253.965 where: short stacking energy: -117.455 Base-Backbone interact. energy: -0.043 local terms energy: -118.436461 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -33.444 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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -334.472756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.472756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.494707 (E_RNA) where: Base-Base interactions energy: -215.169 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.803 local terms energy: -118.522580 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -339.163695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.163695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.347401 (E_RNA) where: Base-Base interactions energy: -221.368 where: short stacking energy: -99.462 Base-Backbone interact. energy: 4.946 local terms energy: -122.925718 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -30.020 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: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -271.986200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.986200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.218672 (E_RNA) where: Base-Base interactions energy: -167.330 where: short stacking energy: -76.939 Base-Backbone interact. energy: -0.073 local terms energy: -104.815670 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -272.633748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.633748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.267453 (E_RNA) where: Base-Base interactions energy: -185.806 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.924 local terms energy: -86.537081 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -265.321629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.321629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.628264 (E_RNA) where: Base-Base interactions energy: -184.010 where: short stacking energy: -90.436 Base-Backbone interact. energy: 1.992 local terms energy: -83.610111 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -402.170421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.170421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.303057 (E_RNA) where: Base-Base interactions energy: -267.137 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.995 local terms energy: -134.171076 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -400.784515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.784515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.798025 (E_RNA) where: Base-Base interactions energy: -266.446 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.097 local terms energy: -134.255515 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -395.120700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.120700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.158779 (E_RNA) where: Base-Base interactions energy: -273.191 where: short stacking energy: -121.578 Base-Backbone interact. energy: -0.746 local terms energy: -121.222654 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -35.109 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: 250 Temperature: 1.050000 Total energy: -381.980826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.980826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.124616 (E_RNA) where: Base-Base interactions energy: -260.840 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.004 local terms energy: -121.280597 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -361.714873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.714873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.146910 (E_RNA) where: Base-Base interactions energy: -252.728 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.666 local terms energy: -108.753068 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -32.758 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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -336.444995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.444995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.510643 (E_RNA) where: Base-Base interactions energy: -214.527 where: short stacking energy: -107.658 Base-Backbone interact. energy: -0.127 local terms energy: -121.856200 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -325.296036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.296036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.371636 (E_RNA) where: Base-Base interactions energy: -217.234 where: short stacking energy: -100.558 Base-Backbone interact. energy: 1.438 local terms energy: -109.575159 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -277.929625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.929625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.008039 (E_RNA) where: Base-Base interactions energy: -192.512 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.155 local terms energy: -85.341134 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -19.269 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: 250 Temperature: 1.300000 Total energy: -284.715696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.715696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.863624 (E_RNA) where: Base-Base interactions energy: -193.128 where: short stacking energy: -86.631 Base-Backbone interact. energy: 0.993 local terms energy: -92.728693 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -19.940 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -269.941039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.941039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.052196 (E_RNA) where: Base-Base interactions energy: -169.131 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.325 local terms energy: -100.596316 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -17.681 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: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -414.337949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.337949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.386682 (E_RNA) where: Base-Base interactions energy: -269.006 where: short stacking energy: -130.433 Base-Backbone interact. energy: -2.835 local terms energy: -142.545678 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -403.983311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.983311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.120782 (E_RNA) where: Base-Base interactions energy: -263.528 where: short stacking energy: -135.606 Base-Backbone interact. energy: -0.682 local terms energy: -139.910259 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -42.428 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: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -371.377770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.377770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.414629 (E_RNA) where: Base-Base interactions energy: -249.964 where: short stacking energy: -127.832 Base-Backbone interact. energy: -0.050 local terms energy: -121.401055 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -376.128025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.128025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.149441 (E_RNA) where: Base-Base interactions energy: -248.362 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.011 local terms energy: -127.775862 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -35.361 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: 251 Temperature: 1.100000 Total energy: -366.501749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.501749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.593372 (E_RNA) where: Base-Base interactions energy: -237.265 where: short stacking energy: -122.342 Base-Backbone interact. energy: -0.344 local terms energy: -128.984555 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -39.557 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: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -350.101982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.101982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.111860 (E_RNA) where: Base-Base interactions energy: -232.288 where: short stacking energy: -112.444 Base-Backbone interact. energy: -0.118 local terms energy: -117.706008 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -298.693464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.693464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.001543 (E_RNA) where: Base-Base interactions energy: -197.133 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.010 local terms energy: -101.858081 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -326.811556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.811556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.973248 (E_RNA) where: Base-Base interactions energy: -207.972 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.019 local terms energy: -118.983182 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -28.105 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -286.147914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.147914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.328546 (E_RNA) where: Base-Base interactions energy: -189.542 where: short stacking energy: -76.281 Base-Backbone interact. energy: 0.098 local terms energy: -96.884816 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -258.972587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.972587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.984927 (E_RNA) where: Base-Base interactions energy: -174.759 where: short stacking energy: -79.010 Base-Backbone interact. energy: -0.246 local terms energy: -83.979799 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -405.115319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.115319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.268016 (E_RNA) where: Base-Base interactions energy: -272.576 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.884 local terms energy: -131.808554 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -40.362 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -400.344646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.344646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.457582 (E_RNA) where: Base-Base interactions energy: -267.303 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.035 local terms energy: -133.119746 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -37.549 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -377.775546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.775546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.874906 (E_RNA) where: Base-Base interactions energy: -245.521 where: short stacking energy: -122.951 Base-Backbone interact. energy: -0.161 local terms energy: -132.192720 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -377.146212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.146212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.225354 (E_RNA) where: Base-Base interactions energy: -251.989 where: short stacking energy: -122.713 Base-Backbone interact. energy: -1.974 local terms energy: -123.262834 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -32.766 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -382.559669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.559669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.903328 (E_RNA) where: Base-Base interactions energy: -259.166 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.246 local terms energy: -123.490583 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -322.017043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.017043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.043361 (E_RNA) where: Base-Base interactions energy: -218.767 where: short stacking energy: -96.631 Base-Backbone interact. energy: -0.186 local terms energy: -103.090350 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -27.497 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: 252 Temperature: 1.200000 Total energy: -343.840345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.840345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.919347 (E_RNA) where: Base-Base interactions energy: -233.543 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.182 local terms energy: -110.194297 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -274.487318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.487318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.587473 (E_RNA) where: Base-Base interactions energy: -178.303 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.819 local terms energy: -95.465459 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -312.917272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.917272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.296259 (E_RNA) where: Base-Base interactions energy: -211.162 where: short stacking energy: -98.131 Base-Backbone interact. energy: 1.238 local terms energy: -103.371532 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -256.275053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.275053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.535372 (E_RNA) where: Base-Base interactions energy: -168.034 where: short stacking energy: -79.681 Base-Backbone interact. energy: -0.846 local terms energy: -87.655847 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -16.352 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: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -408.147207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.147207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.171002 (E_RNA) where: Base-Base interactions energy: -271.858 where: short stacking energy: -134.380 Base-Backbone interact. energy: -1.261 local terms energy: -135.051700 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -38.403 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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -384.441481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.441481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.532108 (E_RNA) where: Base-Base interactions energy: -252.432 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.041 local terms energy: -132.058939 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -35.984 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: 253 Temperature: 1.000000 Total energy: -390.594291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.594291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.950354 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -130.307 Base-Backbone interact. energy: -0.960 local terms energy: -126.305581 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -388.155381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.155381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.291197 (E_RNA) where: Base-Base interactions energy: -269.229 where: short stacking energy: -120.352 Base-Backbone interact. energy: -1.749 local terms energy: -117.313574 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -344.891544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.891544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.034086 (E_RNA) where: Base-Base interactions energy: -228.757 where: short stacking energy: -101.696 Base-Backbone interact. energy: 0.041 local terms energy: -116.317762 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -340.562889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.562889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.671924 (E_RNA) where: Base-Base interactions energy: -225.897 where: short stacking energy: -104.930 Base-Backbone interact. energy: -0.552 local terms energy: -114.223297 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -333.384527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.384527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.639775 (E_RNA) where: Base-Base interactions energy: -223.038 where: short stacking energy: -108.620 Base-Backbone interact. energy: -0.200 local terms energy: -110.401380 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -29.116 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -300.521651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.521651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.916211 (E_RNA) where: Base-Base interactions energy: -189.207 where: short stacking energy: -86.883 Base-Backbone interact. energy: -0.581 local terms energy: -111.128106 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -285.739627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.739627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.764263 (E_RNA) where: Base-Base interactions energy: -196.305 where: short stacking energy: -86.081 Base-Backbone interact. energy: -0.233 local terms energy: -89.226586 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -22.057 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: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -268.406638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.406638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.435338 (E_RNA) where: Base-Base interactions energy: -176.340 where: short stacking energy: -84.249 Base-Backbone interact. energy: -0.642 local terms energy: -93.453358 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -417.915162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.915162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.915162 (E_RNA) where: Base-Base interactions energy: -281.848 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.637 local terms energy: -135.430573 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 0.950000 Total energy: -371.439841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.439841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.487153 (E_RNA) where: Base-Base interactions energy: -246.519 where: short stacking energy: -123.886 Base-Backbone interact. energy: -0.709 local terms energy: -124.258852 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -394.294162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.294162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.322705 (E_RNA) where: Base-Base interactions energy: -263.949 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.285 local terms energy: -130.088011 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -387.564165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.564165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.295234 (E_RNA) where: Base-Base interactions energy: -262.992 where: short stacking energy: -141.776 Base-Backbone interact. energy: 0.590 local terms energy: -125.893875 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -376.109557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.109557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.109557 (E_RNA) where: Base-Base interactions energy: -261.380 where: short stacking energy: -128.961 Base-Backbone interact. energy: -1.276 local terms energy: -113.453498 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.150000 Total energy: -319.454454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.454454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.587246 (E_RNA) where: Base-Base interactions energy: -217.670 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.580 local terms energy: -101.336652 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -25.031 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: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -314.902636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.902636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.987439 (E_RNA) where: Base-Base interactions energy: -205.153 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.362 local terms energy: -109.472596 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -23.465 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -328.308853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.308853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.457587 (E_RNA) where: Base-Base interactions energy: -221.685 where: short stacking energy: -109.655 Base-Backbone interact. energy: -0.566 local terms energy: -106.206514 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -27.812 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: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -283.440756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.440756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.626866 (E_RNA) where: Base-Base interactions energy: -184.936 where: short stacking energy: -78.560 Base-Backbone interact. energy: -0.242 local terms energy: -98.448108 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -285.127194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.127194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.168056 (E_RNA) where: Base-Base interactions energy: -186.443 where: short stacking energy: -84.738 Base-Backbone interact. energy: -1.153 local terms energy: -97.572943 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -20.653 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: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -412.275334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.275334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.276006 (E_RNA) where: Base-Base interactions energy: -275.789 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.450 local terms energy: -136.036499 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -392.336686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.336686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.506139 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -132.277 Base-Backbone interact. energy: -0.043 local terms energy: -127.236857 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -36.735 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -378.831788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.831788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.831788 (E_RNA) where: Base-Base interactions energy: -240.283 where: short stacking energy: -113.036 Base-Backbone interact. energy: -1.334 local terms energy: -137.215109 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -389.069070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.069070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.141421 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -134.085 Base-Backbone interact. energy: 0.471 local terms energy: -124.123985 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -357.180357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.180357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.251140 (E_RNA) where: Base-Base interactions energy: -231.682 where: short stacking energy: -104.328 Base-Backbone interact. energy: 0.023 local terms energy: -125.591543 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -29.312 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -367.406443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.406443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.697409 (E_RNA) where: Base-Base interactions energy: -241.449 where: short stacking energy: -114.525 Base-Backbone interact. energy: -1.370 local terms energy: -124.878313 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -308.514709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.514709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.514709 (E_RNA) where: Base-Base interactions energy: -207.723 where: short stacking energy: -103.067 Base-Backbone interact. energy: -0.650 local terms energy: -100.141099 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -307.858158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.858158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.131013 (E_RNA) where: Base-Base interactions energy: -201.004 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.430 local terms energy: -106.697437 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -299.181426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.181426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.250316 (E_RNA) where: Base-Base interactions energy: -190.279 where: short stacking energy: -98.260 Base-Backbone interact. energy: -0.117 local terms energy: -108.853862 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -25.577 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: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -256.603046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.603046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.986673 (E_RNA) where: Base-Base interactions energy: -180.191 where: short stacking energy: -75.610 Base-Backbone interact. energy: -0.264 local terms energy: -76.531511 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -413.169915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.169915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.169915 (E_RNA) where: Base-Base interactions energy: -277.199 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.004 local terms energy: -135.966856 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: -0.000 (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: -402.706782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.706782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.759512 (E_RNA) where: Base-Base interactions energy: -271.319 where: short stacking energy: -125.208 Base-Backbone interact. energy: -1.274 local terms energy: -130.167255 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -33.151 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -366.974014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.974014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.311153 (E_RNA) where: Base-Base interactions energy: -248.596 where: short stacking energy: -113.984 Base-Backbone interact. energy: -1.371 local terms energy: -117.343327 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -376.715169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.715169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.730626 (E_RNA) where: Base-Base interactions energy: -252.607 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.682 local terms energy: -123.441321 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.154 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: 256 Temperature: 1.100000 Total energy: -356.564212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.564212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.664014 (E_RNA) where: Base-Base interactions energy: -241.802 where: short stacking energy: -111.104 Base-Backbone interact. energy: -0.833 local terms energy: -114.029935 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -358.720964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.720964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.883011 (E_RNA) where: Base-Base interactions energy: -236.862 where: short stacking energy: -109.133 Base-Backbone interact. energy: -0.354 local terms energy: -121.666422 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -34.996 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -318.738932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.738932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.781613 (E_RNA) where: Base-Base interactions energy: -215.662 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.496 local terms energy: -102.624400 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -29.698 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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -297.143841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.143841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.530225 (E_RNA) where: Base-Base interactions energy: -190.896 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.371 local terms energy: -106.263140 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -279.632637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.632637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.632637 (E_RNA) where: Base-Base interactions energy: -180.758 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.043 local terms energy: -98.830925 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: -0.000 (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: 256 Temperature: 1.350000 Total energy: -285.194901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.194901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.342556 (E_RNA) where: Base-Base interactions energy: -189.576 where: short stacking energy: -84.784 Base-Backbone interact. energy: 0.836 local terms energy: -96.601971 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -18.114 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -405.409721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.409721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.432858 (E_RNA) where: Base-Base interactions energy: -273.149 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.575 local terms energy: -131.708771 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -37.058 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: 257 Temperature: 0.950000 Total energy: -389.515121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.518161 (E_RNA) where: Base-Base interactions energy: -260.579 where: short stacking energy: -116.898 Base-Backbone interact. energy: -0.392 local terms energy: -128.547337 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -36.098 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -383.869305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.869305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.963944 (E_RNA) where: Base-Base interactions energy: -261.850 where: short stacking energy: -128.801 Base-Backbone interact. energy: 0.537 local terms energy: -122.651225 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -36.191 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -382.414389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.414389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.447870 (E_RNA) where: Base-Base interactions energy: -259.236 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.581 local terms energy: -122.630305 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -342.926123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.926123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.926123 (E_RNA) where: Base-Base interactions energy: -228.348 where: short stacking energy: -107.261 Base-Backbone interact. energy: -2.455 local terms energy: -112.122525 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.150000 Total energy: -328.452761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.452761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.520408 (E_RNA) where: Base-Base interactions energy: -217.086 where: short stacking energy: -115.169 Base-Backbone interact. energy: -0.048 local terms energy: -111.386240 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -340.052115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.052115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.084313 (E_RNA) where: Base-Base interactions energy: -233.755 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.509 local terms energy: -105.819415 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -29.961 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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -303.288864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.288864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.366491 (E_RNA) where: Base-Base interactions energy: -197.292 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.085 local terms energy: -105.989347 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -27.425 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: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -247.201381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.201381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.321127 (E_RNA) where: Base-Base interactions energy: -155.612 where: short stacking energy: -75.380 Base-Backbone interact. energy: -0.859 local terms energy: -90.850477 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -13.271 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: 257 Temperature: 1.350000 Total energy: -305.787978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.787978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.840029 (E_RNA) where: Base-Base interactions energy: -196.380 where: short stacking energy: -84.016 Base-Backbone interact. energy: -0.355 local terms energy: -109.104957 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -23.954 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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -401.612358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.612358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.645917 (E_RNA) where: Base-Base interactions energy: -272.522 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.287 local terms energy: -128.836407 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -36.253 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: 258 Temperature: 0.950000 Total energy: -396.385027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.385027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.467371 (E_RNA) where: Base-Base interactions energy: -271.841 where: short stacking energy: -130.766 Base-Backbone interact. energy: -0.001 local terms energy: -124.624999 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -35.083 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: 258 Temperature: 1.000000 Total energy: -389.997171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.997171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.035816 (E_RNA) where: Base-Base interactions energy: -255.620 where: short stacking energy: -112.875 Base-Backbone interact. energy: -1.880 local terms energy: -132.535952 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -38.280 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: 258 Temperature: 1.050000 Total energy: -377.493412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.493412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.533850 (E_RNA) where: Base-Base interactions energy: -257.255 where: short stacking energy: -115.815 Base-Backbone interact. energy: -1.177 local terms energy: -119.101884 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -36.661 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: 258 Temperature: 1.100000 Total energy: -344.536741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.536741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.578891 (E_RNA) where: Base-Base interactions energy: -219.836 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.284 local terms energy: -124.458812 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -27.889 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: 258 Temperature: 1.150000 Total energy: -335.038339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.038339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.104164 (E_RNA) where: Base-Base interactions energy: -224.881 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.165 local terms energy: -110.058334 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -30.808 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -350.475099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.475099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.533443 (E_RNA) where: Base-Base interactions energy: -234.175 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.153 local terms energy: -116.204998 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -29.498 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -299.452688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.452688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.674426 (E_RNA) where: Base-Base interactions energy: -191.965 where: short stacking energy: -93.133 Base-Backbone interact. energy: 0.031 local terms energy: -107.739587 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -301.143459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.143459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.222161 (E_RNA) where: Base-Base interactions energy: -204.367 where: short stacking energy: -97.386 Base-Backbone interact. energy: -1.062 local terms energy: -95.792925 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -27.530 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: 258 Temperature: 1.350000 Total energy: -250.451793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.451793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.564864 (E_RNA) where: Base-Base interactions energy: -169.695 where: short stacking energy: -74.482 Base-Backbone interact. energy: -1.445 local terms energy: -79.425304 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -12.905 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: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -406.495368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.495368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.857585 (E_RNA) where: Base-Base interactions energy: -277.022 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.001 local terms energy: -129.834685 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -397.761244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.761244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.826792 (E_RNA) where: Base-Base interactions energy: -270.865 where: short stacking energy: -130.135 Base-Backbone interact. energy: 0.713 local terms energy: -127.675226 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -393.440717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.440717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.554539 (E_RNA) where: Base-Base interactions energy: -272.311 where: short stacking energy: -126.519 Base-Backbone interact. energy: -0.008 local terms energy: -121.235964 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -30.638 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -345.628925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.628925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.777334 (E_RNA) where: Base-Base interactions energy: -240.835 where: short stacking energy: -110.879 Base-Backbone interact. energy: -2.413 local terms energy: -102.529797 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -31.629 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -375.310556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.310556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.358640 (E_RNA) where: Base-Base interactions energy: -253.995 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.030 local terms energy: -121.333867 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -332.525951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.525951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.592399 (E_RNA) where: Base-Base interactions energy: -218.855 where: short stacking energy: -107.879 Base-Backbone interact. energy: -0.047 local terms energy: -113.690319 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -29.334 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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -347.889700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.889700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.073301 (E_RNA) where: Base-Base interactions energy: -233.204 where: short stacking energy: -96.442 Base-Backbone interact. energy: 1.136 local terms energy: -116.004782 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -32.589 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -325.529279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.529279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.687294 (E_RNA) where: Base-Base interactions energy: -213.799 where: short stacking energy: -103.470 Base-Backbone interact. energy: -0.659 local terms energy: -111.229977 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -29.123 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -263.870431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.870431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.227476 (E_RNA) where: Base-Base interactions energy: -166.118 where: short stacking energy: -73.554 Base-Backbone interact. energy: -0.172 local terms energy: -97.937883 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -264.401995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.401995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.597446 (E_RNA) where: Base-Base interactions energy: -181.642 where: short stacking energy: -75.360 Base-Backbone interact. energy: -0.362 local terms energy: -82.593153 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -408.366581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.366581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.508881 (E_RNA) where: Base-Base interactions energy: -270.196 where: short stacking energy: -132.549 Base-Backbone interact. energy: -0.323 local terms energy: -137.990136 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -394.806622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.806622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.881523 (E_RNA) where: Base-Base interactions energy: -262.788 where: short stacking energy: -128.431 Base-Backbone interact. energy: -0.500 local terms energy: -131.593437 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -38.351 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: 260 Temperature: 1.000000 Total energy: -378.699072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.699072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.721000 (E_RNA) where: Base-Base interactions energy: -254.674 where: short stacking energy: -110.124 Base-Backbone interact. energy: -1.253 local terms energy: -122.794403 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -33.542 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: 260 Temperature: 1.050000 Total energy: -343.610685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.610685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.639519 (E_RNA) where: Base-Base interactions energy: -231.089 where: short stacking energy: -109.041 Base-Backbone interact. energy: -0.588 local terms energy: -111.962441 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -27.521 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: 260 Temperature: 1.100000 Total energy: -363.284888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.284888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.285654 (E_RNA) where: Base-Base interactions energy: -250.505 where: short stacking energy: -118.940 Base-Backbone interact. energy: -1.103 local terms energy: -111.678000 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -343.387999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.387999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.506862 (E_RNA) where: Base-Base interactions energy: -233.028 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.166 local terms energy: -110.312655 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -330.676059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.676059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.922267 (E_RNA) where: Base-Base interactions energy: -210.596 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.137 local terms energy: -120.188823 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -326.306466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.306466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.471206 (E_RNA) where: Base-Base interactions energy: -223.311 where: short stacking energy: -98.002 Base-Backbone interact. energy: -0.675 local terms energy: -102.484510 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -284.584771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.584771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.684035 (E_RNA) where: Base-Base interactions energy: -184.458 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.406 local terms energy: -99.820155 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -272.084121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.084121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.173290 (E_RNA) where: Base-Base interactions energy: -174.291 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.541 local terms energy: -97.341142 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -24.121 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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -409.127734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.127734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.127734 (E_RNA) where: Base-Base interactions energy: -276.044 where: short stacking energy: -133.882 Base-Backbone interact. energy: -1.215 local terms energy: -131.868526 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -375.569811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.569811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.739035 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.044 local terms energy: -114.820561 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -391.295075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.295075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.315035 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.327 local terms energy: -125.847283 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -37.675 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -388.536914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.536914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.695533 (E_RNA) where: Base-Base interactions energy: -267.588 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.813 local terms energy: -120.294138 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -333.367777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.367777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.445655 (E_RNA) where: Base-Base interactions energy: -224.699 where: short stacking energy: -105.868 Base-Backbone interact. energy: -1.038 local terms energy: -107.707938 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -346.793894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.793894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.351864 (E_RNA) where: Base-Base interactions energy: -228.995 where: short stacking energy: -117.294 Base-Backbone interact. energy: 1.790 local terms energy: -120.147127 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -312.089834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.089834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.382604 (E_RNA) where: Base-Base interactions energy: -200.540 where: short stacking energy: -83.319 Base-Backbone interact. energy: -0.011 local terms energy: -111.831910 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -304.511374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.511374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.911238 (E_RNA) where: Base-Base interactions energy: -218.864 where: short stacking energy: -94.849 Base-Backbone interact. energy: 0.406 local terms energy: -86.453090 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -269.671314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.671314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.951091 (E_RNA) where: Base-Base interactions energy: -167.888 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.201 local terms energy: -101.862945 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -20.646 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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -273.875282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.875282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.973914 (E_RNA) where: Base-Base interactions energy: -176.846 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.184 local terms energy: -96.943705 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -21.569 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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -409.142608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.142608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.169496 (E_RNA) where: Base-Base interactions energy: -272.731 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.604 local terms energy: -135.835069 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -395.522507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.522507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.807243 (E_RNA) where: Base-Base interactions energy: -264.974 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.669 local terms energy: -130.164573 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -36.539 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -401.557028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.557028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.557028 (E_RNA) where: Base-Base interactions energy: -271.352 where: short stacking energy: -132.393 Base-Backbone interact. energy: -0.533 local terms energy: -129.672033 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -365.275406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.275406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.558941 (E_RNA) where: Base-Base interactions energy: -251.954 where: short stacking energy: -119.907 Base-Backbone interact. energy: -0.713 local terms energy: -112.892205 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -329.777200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.777200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.103525 (E_RNA) where: Base-Base interactions energy: -215.758 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.533 local terms energy: -113.812626 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -327.933448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.933448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.032498 (E_RNA) where: Base-Base interactions energy: -222.778 where: short stacking energy: -98.555 Base-Backbone interact. energy: -1.897 local terms energy: -103.357233 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -28.986 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: 262 Temperature: 1.200000 Total energy: -348.286609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.286609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.446149 (E_RNA) where: Base-Base interactions energy: -238.740 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.457 local terms energy: -109.249538 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -29.655 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: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -315.036311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.036311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.271263 (E_RNA) where: Base-Base interactions energy: -205.845 where: short stacking energy: -96.506 Base-Backbone interact. energy: -0.315 local terms energy: -109.110297 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -274.299332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.299332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.448322 (E_RNA) where: Base-Base interactions energy: -170.106 where: short stacking energy: -75.056 Base-Backbone interact. energy: -0.251 local terms energy: -104.091119 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -272.559901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.559901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.679338 (E_RNA) where: Base-Base interactions energy: -186.756 where: short stacking energy: -82.931 Base-Backbone interact. energy: -0.151 local terms energy: -85.771511 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -23.041 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: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -403.448161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.448161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.525080 (E_RNA) where: Base-Base interactions energy: -268.172 where: short stacking energy: -131.810 Base-Backbone interact. energy: -0.052 local terms energy: -135.301111 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -397.910825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.910825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.921627 (E_RNA) where: Base-Base interactions energy: -262.030 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.772 local terms energy: -135.120095 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -398.146334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.146334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.185368 (E_RNA) where: Base-Base interactions energy: -268.287 where: short stacking energy: -126.267 Base-Backbone interact. energy: -0.299 local terms energy: -129.599053 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -361.490125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.490125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.743895 (E_RNA) where: Base-Base interactions energy: -249.295 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.764 local terms energy: -111.685239 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -322.990511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.990511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.994889 (E_RNA) where: Base-Base interactions energy: -216.418 where: short stacking energy: -90.314 Base-Backbone interact. energy: -1.073 local terms energy: -105.503703 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -358.850621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.850621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.057310 (E_RNA) where: Base-Base interactions energy: -236.452 where: short stacking energy: -112.816 Base-Backbone interact. energy: -0.195 local terms energy: -122.410628 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -314.382715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.382715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.648310 (E_RNA) where: Base-Base interactions energy: -201.364 where: short stacking energy: -91.359 Base-Backbone interact. energy: -1.058 local terms energy: -112.225677 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -307.596169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.596169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.711470 (E_RNA) where: Base-Base interactions energy: -202.528 where: short stacking energy: -91.423 Base-Backbone interact. energy: -0.163 local terms energy: -105.020291 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -27.665 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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -272.845967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.845967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.135684 (E_RNA) where: Base-Base interactions energy: -188.442 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.223 local terms energy: -84.469932 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -270.669913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.669913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.242584 (E_RNA) where: Base-Base interactions energy: -179.153 where: short stacking energy: -88.784 Base-Backbone interact. energy: -0.022 local terms energy: -92.068169 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -403.548756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.548756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.548756 (E_RNA) where: Base-Base interactions energy: -272.119 where: short stacking energy: -124.284 Base-Backbone interact. energy: -0.011 local terms energy: -131.418709 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -36.069 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -391.683622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.683622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.706304 (E_RNA) where: Base-Base interactions energy: -267.654 where: short stacking energy: -130.348 Base-Backbone interact. energy: -0.639 local terms energy: -123.413284 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -390.391479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.391479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.519041 (E_RNA) where: Base-Base interactions energy: -267.215 where: short stacking energy: -122.404 Base-Backbone interact. energy: -0.181 local terms energy: -123.123530 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -32.168 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: 264 Temperature: 1.050000 Total energy: -366.068680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.068680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.068680 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.172 local terms energy: -107.625852 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -377.788093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.788093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.885149 (E_RNA) where: Base-Base interactions energy: -245.113 where: short stacking energy: -118.882 Base-Backbone interact. energy: -0.484 local terms energy: -132.288168 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -39.235 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -337.581458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.581458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.626464 (E_RNA) where: Base-Base interactions energy: -227.413 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.331 local terms energy: -109.882077 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -27.807 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -348.419732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.419732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.541763 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -102.058 Base-Backbone interact. energy: -0.337 local terms energy: -117.668336 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -29.743 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: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -296.317403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.317403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.398343 (E_RNA) where: Base-Base interactions energy: -198.854 where: short stacking energy: -93.202 Base-Backbone interact. energy: -0.578 local terms energy: -96.966305 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -293.080899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.080899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.331006 (E_RNA) where: Base-Base interactions energy: -188.943 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.051 local terms energy: -104.337038 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -29.691 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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -300.171845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.171845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.299182 (E_RNA) where: Base-Base interactions energy: -203.047 where: short stacking energy: -95.830 Base-Backbone interact. energy: -0.041 local terms energy: -97.211423 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -24.403 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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -408.202616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.202616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.202616 (E_RNA) where: Base-Base interactions energy: -272.749 where: short stacking energy: -129.586 Base-Backbone interact. energy: -1.488 local terms energy: -133.966166 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -39.374 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -392.278413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.278413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.430853 (E_RNA) where: Base-Base interactions energy: -265.931 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.240 local terms energy: -126.260445 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -395.780069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.780069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.803421 (E_RNA) where: Base-Base interactions energy: -267.808 where: short stacking energy: -131.423 Base-Backbone interact. energy: -0.453 local terms energy: -127.543351 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.663 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: 265 Temperature: 1.050000 Total energy: -380.954837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.954837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.104587 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.319 local terms energy: -125.419292 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -359.020385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.020385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.027015 (E_RNA) where: Base-Base interactions energy: -256.930 where: short stacking energy: -110.229 Base-Backbone interact. energy: 1.276 local terms energy: -103.372842 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -28.637 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -344.168716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.168716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.242114 (E_RNA) where: Base-Base interactions energy: -234.614 where: short stacking energy: -115.040 Base-Backbone interact. energy: -1.913 local terms energy: -107.714680 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -31.967 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -358.387230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.387230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.595447 (E_RNA) where: Base-Base interactions energy: -252.023 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.842 local terms energy: -105.730219 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -36.186 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: 265 Temperature: 1.250000 Total energy: -294.696287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.696287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.843196 (E_RNA) where: Base-Base interactions energy: -193.629 where: short stacking energy: -92.743 Base-Backbone interact. energy: -0.092 local terms energy: -101.122319 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -28.843 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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -270.692691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.692691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.905067 (E_RNA) where: Base-Base interactions energy: -181.301 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.299 local terms energy: -89.304926 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -14.601 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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -303.383902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.383902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.520015 (E_RNA) where: Base-Base interactions energy: -197.119 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.311 local terms energy: -106.090147 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -26.003 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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -401.731053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.731053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.826993 (E_RNA) where: Base-Base interactions energy: -267.563 where: short stacking energy: -140.084 Base-Backbone interact. energy: -0.751 local terms energy: -133.513018 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -397.594337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.594337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.598610 (E_RNA) where: Base-Base interactions energy: -267.079 where: short stacking energy: -123.359 Base-Backbone interact. energy: -0.138 local terms energy: -130.381158 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -393.244623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.263767 (E_RNA) where: Base-Base interactions energy: -264.949 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.037 local terms energy: -128.278228 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -36.889 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -381.796201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.796201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.932744 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -126.452 Base-Backbone interact. energy: 0.006 local terms energy: -126.297299 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -375.953625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.953625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.123017 (E_RNA) where: Base-Base interactions energy: -269.934 where: short stacking energy: -117.642 Base-Backbone interact. energy: -0.574 local terms energy: -105.614379 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -377.379990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.379990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.511269 (E_RNA) where: Base-Base interactions energy: -256.668 where: short stacking energy: -121.144 Base-Backbone interact. energy: -0.012 local terms energy: -120.830843 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -36.330 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -290.714343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.714343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.924728 (E_RNA) where: Base-Base interactions energy: -182.830 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.351 local terms energy: -107.743784 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -327.656628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.656628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.748799 (E_RNA) where: Base-Base interactions energy: -224.175 where: short stacking energy: -104.523 Base-Backbone interact. energy: -0.056 local terms energy: -103.517578 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -27.004 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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -269.010976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.010976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.074819 (E_RNA) where: Base-Base interactions energy: -177.589 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.455 local terms energy: -91.031585 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -25.436 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -242.719393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.719393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.135507 (E_RNA) where: Base-Base interactions energy: -150.398 where: short stacking energy: -72.474 Base-Backbone interact. energy: -0.391 local terms energy: -92.346376 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -398.850801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.850801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.873779 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.124 local terms energy: -130.850082 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -35.168 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -403.339735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.339735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.366527 (E_RNA) where: Base-Base interactions energy: -271.461 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.025 local terms energy: -131.880269 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -35.307 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: 267 Temperature: 1.000000 Total energy: -396.370216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.370216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.409678 (E_RNA) where: Base-Base interactions energy: -265.477 where: short stacking energy: -130.438 Base-Backbone interact. energy: -0.920 local terms energy: -130.013194 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -376.293502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.293502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.337283 (E_RNA) where: Base-Base interactions energy: -261.049 where: short stacking energy: -111.666 Base-Backbone interact. energy: 1.077 local terms energy: -116.365222 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -371.147961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.147961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.261631 (E_RNA) where: Base-Base interactions energy: -245.334 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.520 local terms energy: -125.407165 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -34.211 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -347.910551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.910551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.009892 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.173 local terms energy: -106.677437 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -304.675440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.675440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.675440 (E_RNA) where: Base-Base interactions energy: -201.086 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.698 local terms energy: -102.891122 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -330.780301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.780301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.066770 (E_RNA) where: Base-Base interactions energy: -217.880 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.459 local terms energy: -112.727934 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -271.712158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.712158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.031055 (E_RNA) where: Base-Base interactions energy: -171.973 where: short stacking energy: -82.938 Base-Backbone interact. energy: 0.129 local terms energy: -100.187761 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -255.358032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.358032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.487171 (E_RNA) where: Base-Base interactions energy: -162.324 where: short stacking energy: -80.514 Base-Backbone interact. energy: -0.259 local terms energy: -92.904969 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -412.948237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.948237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.973204 (E_RNA) where: Base-Base interactions energy: -272.629 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.148 local terms energy: -140.195632 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -37.783 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: 268 Temperature: 0.950000 Total energy: -394.713028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.713028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.752010 (E_RNA) where: Base-Base interactions energy: -262.150 where: short stacking energy: -124.838 Base-Backbone interact. energy: -0.418 local terms energy: -132.183443 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -36.989 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: 268 Temperature: 1.000000 Total energy: -393.313222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.313222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.539948 (E_RNA) where: Base-Base interactions energy: -273.861 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.002 local terms energy: -119.677398 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -392.314090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.314090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.460778 (E_RNA) where: Base-Base interactions energy: -271.149 where: short stacking energy: -121.989 Base-Backbone interact. energy: -0.636 local terms energy: -120.675542 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -377.011645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.011645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.178523 (E_RNA) where: Base-Base interactions energy: -253.230 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.280 local terms energy: -123.668823 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -365.087542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.087542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.239377 (E_RNA) where: Base-Base interactions energy: -243.792 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.439 local terms energy: -121.008716 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -32.554 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: 268 Temperature: 1.200000 Total energy: -322.605737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.605737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.692174 (E_RNA) where: Base-Base interactions energy: -220.423 where: short stacking energy: -109.935 Base-Backbone interact. energy: -0.125 local terms energy: -102.144294 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -29.204 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -303.765096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.765096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.081173 (E_RNA) where: Base-Base interactions energy: -195.568 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.748 local terms energy: -107.765171 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -24.629 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -273.849697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.849697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.985396 (E_RNA) where: Base-Base interactions energy: -174.391 where: short stacking energy: -89.930 Base-Backbone interact. energy: -0.218 local terms energy: -99.376116 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -20.217 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -265.168423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.420653 (E_RNA) where: Base-Base interactions energy: -183.468 where: short stacking energy: -88.167 Base-Backbone interact. energy: 0.656 local terms energy: -82.608695 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -404.487763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.487763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.525433 (E_RNA) where: Base-Base interactions energy: -267.567 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.355 local terms energy: -136.603181 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -41.064 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: 269 Temperature: 0.950000 Total energy: -401.594605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.594605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.623375 (E_RNA) where: Base-Base interactions energy: -269.421 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.055 local terms energy: -132.147339 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -384.604336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.604336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.627571 (E_RNA) where: Base-Base interactions energy: -265.619 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.577 local terms energy: -118.432058 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -361.274903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.274903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.407810 (E_RNA) where: Base-Base interactions energy: -237.383 where: short stacking energy: -118.382 Base-Backbone interact. energy: -0.581 local terms energy: -123.444306 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -33.956 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: 269 Temperature: 1.100000 Total energy: -342.906156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.906156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.038996 (E_RNA) where: Base-Base interactions energy: -230.464 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.024 local terms energy: -112.550337 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -29.290 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: 269 Temperature: 1.150000 Total energy: -319.965483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.965483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.965483 (E_RNA) where: Base-Base interactions energy: -213.291 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.042 local terms energy: -106.633024 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: -0.000 (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: 269 Temperature: 1.200000 Total energy: -345.070026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.070026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.175587 (E_RNA) where: Base-Base interactions energy: -231.136 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.390 local terms energy: -113.649617 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -35.391 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: 269 Temperature: 1.250000 Total energy: -273.892466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.892466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.358389 (E_RNA) where: Base-Base interactions energy: -193.557 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.312 local terms energy: -80.489746 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -290.195684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.195684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.513805 (E_RNA) where: Base-Base interactions energy: -190.544 where: short stacking energy: -89.658 Base-Backbone interact. energy: 0.517 local terms energy: -100.486872 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -269.906707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.906707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.166796 (E_RNA) where: Base-Base interactions energy: -178.284 where: short stacking energy: -83.211 Base-Backbone interact. energy: -0.058 local terms energy: -91.825029 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -23.157 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: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -397.929466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.929466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.971817 (E_RNA) where: Base-Base interactions energy: -264.264 where: short stacking energy: -126.462 Base-Backbone interact. energy: -0.083 local terms energy: -133.624759 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -404.843820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.843820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.020916 (E_RNA) where: Base-Base interactions energy: -274.994 where: short stacking energy: -127.583 Base-Backbone interact. energy: -0.004 local terms energy: -130.023523 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -391.348290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.348290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.388972 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -126.660 Base-Backbone interact. energy: -1.363 local terms energy: -128.991594 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -34.911 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: 270 Temperature: 1.050000 Total energy: -383.036803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.036803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.058915 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -116.804 Base-Backbone interact. energy: 0.874 local terms energy: -117.898293 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -366.733959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.733959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.823329 (E_RNA) where: Base-Base interactions energy: -246.768 where: short stacking energy: -122.379 Base-Backbone interact. energy: -0.003 local terms energy: -120.051895 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -34.475 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -327.506265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.506265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.506265 (E_RNA) where: Base-Base interactions energy: -222.568 where: short stacking energy: -105.227 Base-Backbone interact. energy: -0.912 local terms energy: -104.026293 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -28.113 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: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -309.454470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.454470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.877311 (E_RNA) where: Base-Base interactions energy: -201.717 where: short stacking energy: -100.571 Base-Backbone interact. energy: 1.538 local terms energy: -109.697814 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -277.087361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.087361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.235565 (E_RNA) where: Base-Base interactions energy: -174.494 where: short stacking energy: -81.080 Base-Backbone interact. energy: 0.037 local terms energy: -102.778613 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -16.549 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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -275.499360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.499360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.660623 (E_RNA) where: Base-Base interactions energy: -175.062 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.110 local terms energy: -100.488727 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -246.380792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.380792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.726022 (E_RNA) where: Base-Base interactions energy: -160.289 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.844 local terms energy: -85.593274 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -17.944 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -414.595566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.595566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.600001 (E_RNA) where: Base-Base interactions energy: -286.416 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.322 local terms energy: -127.862087 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -35.712 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: 271 Temperature: 0.950000 Total energy: -390.393830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.393830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.422517 (E_RNA) where: Base-Base interactions energy: -260.570 where: short stacking energy: -117.562 Base-Backbone interact. energy: -0.250 local terms energy: -129.603218 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -34.694 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: 271 Temperature: 1.000000 Total energy: -394.004281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.004281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.056471 (E_RNA) where: Base-Base interactions energy: -267.161 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.014 local terms energy: -126.881151 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -376.356850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.356850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.422417 (E_RNA) where: Base-Base interactions energy: -260.016 where: short stacking energy: -115.441 Base-Backbone interact. energy: -0.259 local terms energy: -116.147553 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -373.126521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.126521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.218747 (E_RNA) where: Base-Base interactions energy: -255.513 where: short stacking energy: -124.158 Base-Backbone interact. energy: -0.348 local terms energy: -117.357777 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -331.018031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.018031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.220152 (E_RNA) where: Base-Base interactions energy: -223.595 where: short stacking energy: -110.226 Base-Backbone interact. energy: -0.295 local terms energy: -107.329889 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -312.749129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.749129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.922517 (E_RNA) where: Base-Base interactions energy: -219.741 where: short stacking energy: -106.927 Base-Backbone interact. energy: 0.451 local terms energy: -93.632346 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -28.908 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -296.553350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.553350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.731022 (E_RNA) where: Base-Base interactions energy: -190.889 where: short stacking energy: -87.734 Base-Backbone interact. energy: -1.332 local terms energy: -104.509197 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -273.059046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.059046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.081902 (E_RNA) where: Base-Base interactions energy: -169.769 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.463 local terms energy: -102.850773 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -240.395397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.395397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.865047 (E_RNA) where: Base-Base interactions energy: -159.203 where: short stacking energy: -75.417 Base-Backbone interact. energy: -0.385 local terms energy: -81.276953 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -411.641643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.641643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.703510 (E_RNA) where: Base-Base interactions energy: -283.628 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.323 local terms energy: -127.752376 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -409.702148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.702148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.742804 (E_RNA) where: Base-Base interactions energy: -276.794 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.070 local terms energy: -132.878361 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -390.301449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.301449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321885 (E_RNA) where: Base-Base interactions energy: -265.635 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.462 local terms energy: -124.225158 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -37.634 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -392.763889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.763889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.993771 (E_RNA) where: Base-Base interactions energy: -264.937 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.339 local terms energy: -127.717448 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -39.562 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -352.714649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.714649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.770362 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.179 local terms energy: -117.955185 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -33.352 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -349.520169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.520169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.618325 (E_RNA) where: Base-Base interactions energy: -237.744 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.359 local terms energy: -111.515349 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -28.802 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -303.493906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.493906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.496850 (E_RNA) where: Base-Base interactions energy: -193.589 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.288 local terms energy: -109.620489 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -289.830138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.830138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.981067 (E_RNA) where: Base-Base interactions energy: -206.214 where: short stacking energy: -91.979 Base-Backbone interact. energy: 0.557 local terms energy: -84.324651 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -282.793952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.793952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.838085 (E_RNA) where: Base-Base interactions energy: -186.679 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.206 local terms energy: -95.952950 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -19.242 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -265.872088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.872088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.219682 (E_RNA) where: Base-Base interactions energy: -183.606 where: short stacking energy: -75.219 Base-Backbone interact. energy: -1.194 local terms energy: -81.420589 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -414.394889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.394889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.394889 (E_RNA) where: Base-Base interactions energy: -276.315 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.312 local terms energy: -137.768609 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 0.950000 Total energy: -397.504102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.504102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.554340 (E_RNA) where: Base-Base interactions energy: -269.310 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.536 local terms energy: -127.708354 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -391.131961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.131961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.366797 (E_RNA) where: Base-Base interactions energy: -263.028 where: short stacking energy: -124.531 Base-Backbone interact. energy: -0.026 local terms energy: -128.313087 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -389.327104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.327104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.518575 (E_RNA) where: Base-Base interactions energy: -261.333 where: short stacking energy: -127.197 Base-Backbone interact. energy: -0.025 local terms energy: -128.160638 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -362.201839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.201839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.393629 (E_RNA) where: Base-Base interactions energy: -239.543 where: short stacking energy: -122.014 Base-Backbone interact. energy: 0.097 local terms energy: -122.947678 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -290.411545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.411545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.728792 (E_RNA) where: Base-Base interactions energy: -191.351 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.469 local terms energy: -98.908885 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -335.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.784111 (E_RNA) where: Base-Base interactions energy: -226.128 where: short stacking energy: -103.092 Base-Backbone interact. energy: -0.182 local terms energy: -109.473961 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -299.532346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.532346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.803613 (E_RNA) where: Base-Base interactions energy: -199.364 where: short stacking energy: -98.271 Base-Backbone interact. energy: -0.135 local terms energy: -100.304841 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -25.204 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: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -294.650746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.650746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.871705 (E_RNA) where: Base-Base interactions energy: -193.977 where: short stacking energy: -95.380 Base-Backbone interact. energy: -0.429 local terms energy: -100.465153 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -23.438 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: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -253.208432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.208432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.389054 (E_RNA) where: Base-Base interactions energy: -157.112 where: short stacking energy: -70.275 Base-Backbone interact. energy: 0.563 local terms energy: -96.840588 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -408.025065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.025065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.025065 (E_RNA) where: Base-Base interactions energy: -279.742 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.822 local terms energy: -127.461249 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -406.314919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.314919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.327734 (E_RNA) where: Base-Base interactions energy: -272.891 where: short stacking energy: -123.895 Base-Backbone interact. energy: -0.112 local terms energy: -133.323947 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -403.967656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.088515 (E_RNA) where: Base-Base interactions energy: -267.952 where: short stacking energy: -129.960 Base-Backbone interact. energy: 0.421 local terms energy: -136.557613 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -35.719 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: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -369.167181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.167181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.184326 (E_RNA) where: Base-Base interactions energy: -255.458 where: short stacking energy: -125.522 Base-Backbone interact. energy: -0.320 local terms energy: -113.405785 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -34.620 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -365.939710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.939710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.024694 (E_RNA) where: Base-Base interactions energy: -253.797 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.284 local terms energy: -111.943757 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -293.240826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.240826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.295416 (E_RNA) where: Base-Base interactions energy: -186.333 where: short stacking energy: -80.542 Base-Backbone interact. energy: 1.489 local terms energy: -108.451306 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -343.997287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.997287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.068261 (E_RNA) where: Base-Base interactions energy: -241.561 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.052 local terms energy: -102.455987 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -32.743 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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -321.117629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.117629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.284519 (E_RNA) where: Base-Base interactions energy: -222.953 where: short stacking energy: -100.777 Base-Backbone interact. energy: -0.382 local terms energy: -97.949426 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -30.235 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: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -272.495751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.495751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.774029 (E_RNA) where: Base-Base interactions energy: -172.727 where: short stacking energy: -88.310 Base-Backbone interact. energy: -0.375 local terms energy: -99.671859 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -19.234 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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -266.223629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.223629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.223629 (E_RNA) where: Base-Base interactions energy: -172.751 where: short stacking energy: -83.740 Base-Backbone interact. energy: -0.850 local terms energy: -92.622201 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -410.954524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.954524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.058614 (E_RNA) where: Base-Base interactions energy: -278.810 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.117 local terms energy: -132.131626 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -37.742 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: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -400.106856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.106856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.209525 (E_RNA) where: Base-Base interactions energy: -267.624 where: short stacking energy: -127.623 Base-Backbone interact. energy: -0.100 local terms energy: -132.485758 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -37.702 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: 275 Temperature: 1.000000 Total energy: -379.594469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.594469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.594469 (E_RNA) where: Base-Base interactions energy: -261.567 where: short stacking energy: -126.740 Base-Backbone interact. energy: -0.570 local terms energy: -117.456891 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -382.856126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.856126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.999032 (E_RNA) where: Base-Base interactions energy: -258.375 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.943 local terms energy: -123.681556 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -359.382678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.382678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.525048 (E_RNA) where: Base-Base interactions energy: -247.882 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.495 local terms energy: -111.147916 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -355.341567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.341567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.396748 (E_RNA) where: Base-Base interactions energy: -233.890 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.971 local terms energy: -120.535161 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -33.224 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -301.424254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.424254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.541324 (E_RNA) where: Base-Base interactions energy: -207.614 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.103 local terms energy: -93.824556 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -339.789392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.789392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.812331 (E_RNA) where: Base-Base interactions energy: -236.744 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.496 local terms energy: -102.572354 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -26.506 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: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -286.029572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.029572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.160907 (E_RNA) where: Base-Base interactions energy: -182.196 where: short stacking energy: -92.250 Base-Backbone interact. energy: -0.372 local terms energy: -103.593668 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -274.828473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.828473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.998462 (E_RNA) where: Base-Base interactions energy: -184.530 where: short stacking energy: -91.096 Base-Backbone interact. energy: 3.144 local terms energy: -93.612312 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -21.857 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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -411.896949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.896949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.896949 (E_RNA) where: Base-Base interactions energy: -287.423 where: short stacking energy: -128.228 Base-Backbone interact. energy: -0.330 local terms energy: -124.144178 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -37.764 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: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -403.038555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.038555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.071504 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.341 local terms energy: -132.593128 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -37.810 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: 276 Temperature: 1.000000 Total energy: -367.340458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.340458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.358745 (E_RNA) where: Base-Base interactions energy: -247.185 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.048 local terms energy: -120.125851 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -29.175 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -362.913371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.913371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.978064 (E_RNA) where: Base-Base interactions energy: -236.211 where: short stacking energy: -113.781 Base-Backbone interact. energy: 0.708 local terms energy: -127.475206 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -28.337 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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -345.962070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.962070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.979319 (E_RNA) where: Base-Base interactions energy: -236.109 where: short stacking energy: -112.637 Base-Backbone interact. energy: -0.011 local terms energy: -109.860054 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -32.262 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: 276 Temperature: 1.150000 Total energy: -349.235814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.235814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.424533 (E_RNA) where: Base-Base interactions energy: -233.500 where: short stacking energy: -100.501 Base-Backbone interact. energy: -2.064 local terms energy: -113.860938 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -307.740255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.740255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.821571 (E_RNA) where: Base-Base interactions energy: -195.883 where: short stacking energy: -103.378 Base-Backbone interact. energy: -0.978 local terms energy: -110.960567 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -299.230407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.230407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.270874 (E_RNA) where: Base-Base interactions energy: -200.246 where: short stacking energy: -97.892 Base-Backbone interact. energy: -0.288 local terms energy: -98.736241 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -22.325 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: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -280.457079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.457079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.589492 (E_RNA) where: Base-Base interactions energy: -180.038 where: short stacking energy: -86.395 Base-Backbone interact. energy: -0.167 local terms energy: -100.383932 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -23.671 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -271.774054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.774054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.846135 (E_RNA) where: Base-Base interactions energy: -170.951 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.914 local terms energy: -99.980792 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -17.893 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: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -407.808849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.808849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.808849 (E_RNA) where: Base-Base interactions energy: -277.106 where: short stacking energy: -130.640 Base-Backbone interact. energy: -1.026 local terms energy: -129.676602 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 0.950000 Total energy: -404.711925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.711925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.711925 (E_RNA) where: Base-Base interactions energy: -277.469 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.002 local terms energy: -127.240738 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.000000 Total energy: -387.272030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.272030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272030 (E_RNA) where: Base-Base interactions energy: -269.104 where: short stacking energy: -127.399 Base-Backbone interact. energy: -0.217 local terms energy: -117.950447 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -362.899050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.899050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.057651 (E_RNA) where: Base-Base interactions energy: -236.969 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.988 local terms energy: -125.101024 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -341.318020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.318020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.465489 (E_RNA) where: Base-Base interactions energy: -220.689 where: short stacking energy: -111.456 Base-Backbone interact. energy: -0.573 local terms energy: -120.204301 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -33.496 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -365.490388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.490388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.525496 (E_RNA) where: Base-Base interactions energy: -244.316 where: short stacking energy: -108.129 Base-Backbone interact. energy: -1.040 local terms energy: -120.169513 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -35.256 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -333.164746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.164746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.195777 (E_RNA) where: Base-Base interactions energy: -221.761 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.456 local terms energy: -110.978116 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -25.647 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: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -307.698056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.698056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.918888 (E_RNA) where: Base-Base interactions energy: -203.267 where: short stacking energy: -96.131 Base-Backbone interact. energy: -0.137 local terms energy: -104.514571 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -282.861414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.861414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.005410 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -83.222 Base-Backbone interact. energy: 1.741 local terms energy: -97.173544 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -19.063 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: 277 Temperature: 1.350000 Total energy: -252.919095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.919095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.991379 (E_RNA) where: Base-Base interactions energy: -172.147 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.449 local terms energy: -80.396266 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -16.684 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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -410.451814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.451814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.508158 (E_RNA) where: Base-Base interactions energy: -277.007 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.334 local terms energy: -133.166971 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -395.149259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.149259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.245384 (E_RNA) where: Base-Base interactions energy: -263.668 where: short stacking energy: -132.941 Base-Backbone interact. energy: -1.194 local terms energy: -130.384329 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -39.293 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -369.202376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.202376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.261021 (E_RNA) where: Base-Base interactions energy: -244.888 where: short stacking energy: -108.495 Base-Backbone interact. energy: -1.408 local terms energy: -122.965238 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -30.984 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: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -387.866135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.866135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.947795 (E_RNA) where: Base-Base interactions energy: -254.586 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.002 local terms energy: -133.360065 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -373.758395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.758395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.758395 (E_RNA) where: Base-Base interactions energy: -250.737 where: short stacking energy: -124.928 Base-Backbone interact. energy: -0.002 local terms energy: -123.019421 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: -0.000 (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: 278 Temperature: 1.150000 Total energy: -349.806211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.806211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.867992 (E_RNA) where: Base-Base interactions energy: -227.149 where: short stacking energy: -114.905 Base-Backbone interact. energy: -0.422 local terms energy: -122.296941 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -37.227 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: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -301.440049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.440049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.910951 (E_RNA) where: Base-Base interactions energy: -196.871 where: short stacking energy: -93.845 Base-Backbone interact. energy: 0.683 local terms energy: -105.723280 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -303.457843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.457843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.529757 (E_RNA) where: Base-Base interactions energy: -194.304 where: short stacking energy: -95.187 Base-Backbone interact. energy: -0.190 local terms energy: -109.035532 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -29.217 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: 278 Temperature: 1.300000 Total energy: -326.693423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.693423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.937232 (E_RNA) where: Base-Base interactions energy: -226.841 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.137 local terms energy: -99.958832 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -244.282728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.282728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.304519 (E_RNA) where: Base-Base interactions energy: -153.236 where: short stacking energy: -67.500 Base-Backbone interact. energy: -0.455 local terms energy: -90.613474 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -414.906528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.906528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.967452 (E_RNA) where: Base-Base interactions energy: -281.407 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.003 local terms energy: -133.557328 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -404.466031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.466031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.502685 (E_RNA) where: Base-Base interactions energy: -268.465 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.063 local terms energy: -135.974177 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -398.947251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.947251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.947251 (E_RNA) where: Base-Base interactions energy: -265.487 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.927 local terms energy: -132.532608 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: -0.000 (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: 279 Temperature: 1.050000 Total energy: -373.530902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.530902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.613495 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -116.708 Base-Backbone interact. energy: -0.259 local terms energy: -122.639350 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -29.148 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -375.838383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.838383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.016709 (E_RNA) where: Base-Base interactions energy: -261.988 where: short stacking energy: -117.083 Base-Backbone interact. energy: -0.424 local terms energy: -113.604949 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -36.782 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: 279 Temperature: 1.150000 Total energy: -326.578683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.578683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.725359 (E_RNA) where: Base-Base interactions energy: -217.136 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.073 local terms energy: -109.516879 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -28.233 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -299.045765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.045765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.056811 (E_RNA) where: Base-Base interactions energy: -183.185 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.336 local terms energy: -115.536518 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -276.045624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.045624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.096110 (E_RNA) where: Base-Base interactions energy: -177.377 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.065 local terms energy: -98.654985 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -24.445 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -326.108741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.108741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.366808 (E_RNA) where: Base-Base interactions energy: -220.288 where: short stacking energy: -104.959 Base-Backbone interact. energy: -0.062 local terms energy: -106.017367 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -237.297386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.297386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.328888 (E_RNA) where: Base-Base interactions energy: -152.401 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.436 local terms energy: -84.492778 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -17.805 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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -407.543726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.543726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.633994 (E_RNA) where: Base-Base interactions energy: -272.526 where: short stacking energy: -133.600 Base-Backbone interact. energy: -0.081 local terms energy: -135.027553 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -399.666158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.666158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.693690 (E_RNA) where: Base-Base interactions energy: -264.945 where: short stacking energy: -127.783 Base-Backbone interact. energy: -1.258 local terms energy: -133.491224 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -37.737 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: 280 Temperature: 1.000000 Total energy: -389.412223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.412223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.447675 (E_RNA) where: Base-Base interactions energy: -264.852 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.001 local terms energy: -124.594765 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -387.982421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.982421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.113571 (E_RNA) where: Base-Base interactions energy: -260.044 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.603 local terms energy: -127.466296 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -347.839869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.839869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.927370 (E_RNA) where: Base-Base interactions energy: -235.526 where: short stacking energy: -108.257 Base-Backbone interact. energy: 1.057 local terms energy: -113.458759 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -27.202 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: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -370.505758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.505758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.542074 (E_RNA) where: Base-Base interactions energy: -258.277 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.320 local terms energy: -111.945380 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -318.684249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.684249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.938711 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.823 local terms energy: -96.133597 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -300.265571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.265571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.524674 (E_RNA) where: Base-Base interactions energy: -197.422 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.416 local terms energy: -102.686716 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -22.076 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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -303.210409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.210409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.226012 (E_RNA) where: Base-Base interactions energy: -209.558 where: short stacking energy: -106.401 Base-Backbone interact. energy: -0.019 local terms energy: -93.648683 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -27.319 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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -277.436286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.436286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.543947 (E_RNA) where: Base-Base interactions energy: -183.258 where: short stacking energy: -76.132 Base-Backbone interact. energy: -1.316 local terms energy: -92.969229 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -15.585 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: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -408.271565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.271565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.297003 (E_RNA) where: Base-Base interactions energy: -279.203 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.188 local terms energy: -128.906331 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -37.228 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: 281 Temperature: 0.950000 Total energy: -402.247983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.247983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.247983 (E_RNA) where: Base-Base interactions energy: -267.522 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.907 local terms energy: -133.818618 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -383.947182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.947182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.360620 (E_RNA) where: Base-Base interactions energy: -258.394 where: short stacking energy: -120.894 Base-Backbone interact. energy: -0.615 local terms energy: -125.351778 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -38.354 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: 281 Temperature: 1.050000 Total energy: -366.727429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.727429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.795079 (E_RNA) where: Base-Base interactions energy: -239.766 where: short stacking energy: -116.664 Base-Backbone interact. energy: -0.643 local terms energy: -126.386366 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -381.879545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.879545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.108859 (E_RNA) where: Base-Base interactions energy: -256.536 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.056 local terms energy: -125.516812 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -341.184620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.184620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.268459 (E_RNA) where: Base-Base interactions energy: -223.792 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.376 local terms energy: -117.100855 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -34.116 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -319.997370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.997370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.101801 (E_RNA) where: Base-Base interactions energy: -208.600 where: short stacking energy: -91.671 Base-Backbone interact. energy: -0.359 local terms energy: -111.142708 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -23.506 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: 281 Temperature: 1.250000 Total energy: -297.003208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.003208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.040005 (E_RNA) where: Base-Base interactions energy: -199.859 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.667 local terms energy: -96.513788 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -21.995 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -267.889385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.889385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.030461 (E_RNA) where: Base-Base interactions energy: -183.854 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.650 local terms energy: -83.526717 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -17.888 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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -286.839132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.839132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.036904 (E_RNA) where: Base-Base interactions energy: -181.118 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.352 local terms energy: -105.567273 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -405.576595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.576595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.641595 (E_RNA) where: Base-Base interactions energy: -266.090 where: short stacking energy: -128.294 Base-Backbone interact. energy: -0.755 local terms energy: -138.796618 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -39.607 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -394.193437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.193437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.216054 (E_RNA) where: Base-Base interactions energy: -264.107 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.205 local terms energy: -129.903559 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.286 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: 282 Temperature: 1.000000 Total energy: -395.937549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.937549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961185 (E_RNA) where: Base-Base interactions energy: -265.565 where: short stacking energy: -129.132 Base-Backbone interact. energy: -0.349 local terms energy: -130.046623 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -39.074 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -386.057319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.057319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.286157 (E_RNA) where: Base-Base interactions energy: -261.684 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.614 local terms energy: -123.987779 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -365.064175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.064175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.326512 (E_RNA) where: Base-Base interactions energy: -249.776 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.259 local terms energy: -115.291781 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -29.729 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -338.097902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.097902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.205899 (E_RNA) where: Base-Base interactions energy: -227.518 where: short stacking energy: -107.243 Base-Backbone interact. energy: 0.853 local terms energy: -111.541310 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -309.510011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.510011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.688739 (E_RNA) where: Base-Base interactions energy: -200.212 where: short stacking energy: -102.310 Base-Backbone interact. energy: -0.048 local terms energy: -109.428975 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -24.317 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -299.228818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.228818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.975570 (E_RNA) where: Base-Base interactions energy: -206.034 where: short stacking energy: -95.038 Base-Backbone interact. energy: -0.960 local terms energy: -92.981626 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -270.627193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.627193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.216799 (E_RNA) where: Base-Base interactions energy: -172.509 where: short stacking energy: -89.825 Base-Backbone interact. energy: -0.994 local terms energy: -97.713454 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -283.913967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.913967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.349152 (E_RNA) where: Base-Base interactions energy: -184.182 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.241 local terms energy: -99.926780 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -18.068 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: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -382.725791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.725791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.893825 (E_RNA) where: Base-Base interactions energy: -256.075 where: short stacking energy: -122.219 Base-Backbone interact. energy: -0.731 local terms energy: -126.088308 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -30.389 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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -404.583911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.583911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.691405 (E_RNA) where: Base-Base interactions energy: -275.568 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.169 local terms energy: -128.954381 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -383.842286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.842286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.003907 (E_RNA) where: Base-Base interactions energy: -255.787 where: short stacking energy: -128.362 Base-Backbone interact. energy: -0.468 local terms energy: -127.748804 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -380.504187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.504187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.676540 (E_RNA) where: Base-Base interactions energy: -254.763 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.006 local terms energy: -125.907560 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -35.745 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: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -355.779751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.779751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.809662 (E_RNA) where: Base-Base interactions energy: -247.318 where: short stacking energy: -124.813 Base-Backbone interact. energy: -0.179 local terms energy: -108.312887 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -348.656466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.656466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.866114 (E_RNA) where: Base-Base interactions energy: -229.338 where: short stacking energy: -107.670 Base-Backbone interact. energy: -0.585 local terms energy: -118.943307 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -316.719970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.719970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.749378 (E_RNA) where: Base-Base interactions energy: -214.733 where: short stacking energy: -93.216 Base-Backbone interact. energy: -0.347 local terms energy: -101.670105 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -22.547 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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -319.631710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.631710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.099269 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.477 local terms energy: -116.282645 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -246.489717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.489717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.704480 (E_RNA) where: Base-Base interactions energy: -166.241 where: short stacking energy: -81.499 Base-Backbone interact. energy: -0.797 local terms energy: -79.666158 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -8.679 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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -266.567669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.567669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.609284 (E_RNA) where: Base-Base interactions energy: -172.686 where: short stacking energy: -82.062 Base-Backbone interact. energy: -0.190 local terms energy: -93.733171 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -19.247 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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -406.605941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.605941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.635284 (E_RNA) where: Base-Base interactions energy: -274.622 where: short stacking energy: -138.047 Base-Backbone interact. energy: -0.356 local terms energy: -131.656915 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -38.434 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -395.347294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.347294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.414823 (E_RNA) where: Base-Base interactions energy: -269.987 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.080 local terms energy: -125.347737 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -394.537128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.537128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.575222 (E_RNA) where: Base-Base interactions energy: -271.707 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.004 local terms energy: -122.864926 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -368.781063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.781063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.829314 (E_RNA) where: Base-Base interactions energy: -250.623 where: short stacking energy: -118.490 Base-Backbone interact. energy: -0.066 local terms energy: -118.139738 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -31.717 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -359.044394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.044394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.185085 (E_RNA) where: Base-Base interactions energy: -240.718 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.025 local terms energy: -118.442466 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -346.349628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.349628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.544609 (E_RNA) where: Base-Base interactions energy: -231.136 where: short stacking energy: -119.555 Base-Backbone interact. energy: 0.146 local terms energy: -115.554546 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -325.861241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.861241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.925133 (E_RNA) where: Base-Base interactions energy: -223.506 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.110 local terms energy: -102.309186 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -306.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.849381 (E_RNA) where: Base-Base interactions energy: -223.240 where: short stacking energy: -94.572 Base-Backbone interact. energy: -1.221 local terms energy: -82.388251 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -21.098 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: 284 Temperature: 1.300000 Total energy: -272.850955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.850955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.995554 (E_RNA) where: Base-Base interactions energy: -183.139 where: short stacking energy: -77.761 Base-Backbone interact. energy: -0.202 local terms energy: -89.654450 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -234.956340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.956340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.112306 (E_RNA) where: Base-Base interactions energy: -143.434 where: short stacking energy: -59.392 Base-Backbone interact. energy: 0.472 local terms energy: -92.151002 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -11.643 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: 285 Temperature: 0.900000 Total energy: -411.964303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.964303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.102511 (E_RNA) where: Base-Base interactions energy: -277.979 where: short stacking energy: -135.528 Base-Backbone interact. energy: -0.132 local terms energy: -133.990785 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -36.969 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: 285 Temperature: 0.950000 Total energy: -397.306502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.306502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.378263 (E_RNA) where: Base-Base interactions energy: -262.607 where: short stacking energy: -130.926 Base-Backbone interact. energy: -0.761 local terms energy: -134.010656 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -390.055184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.055184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.211170 (E_RNA) where: Base-Base interactions energy: -261.847 where: short stacking energy: -121.530 Base-Backbone interact. energy: -0.016 local terms energy: -128.348148 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -390.870977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.870977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.160418 (E_RNA) where: Base-Base interactions energy: -265.309 where: short stacking energy: -126.884 Base-Backbone interact. energy: 0.475 local terms energy: -126.326923 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -348.755778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.755778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.823688 (E_RNA) where: Base-Base interactions energy: -228.355 where: short stacking energy: -106.590 Base-Backbone interact. energy: -0.345 local terms energy: -120.123138 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -27.843 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -344.674550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.674550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.919505 (E_RNA) where: Base-Base interactions energy: -235.792 where: short stacking energy: -110.880 Base-Backbone interact. energy: -2.232 local terms energy: -106.895551 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -324.105269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.105269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.207532 (E_RNA) where: Base-Base interactions energy: -216.955 where: short stacking energy: -94.777 Base-Backbone interact. energy: -1.229 local terms energy: -106.023450 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -27.698 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -305.369968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.369968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.370032 (E_RNA) where: Base-Base interactions energy: -204.437 where: short stacking energy: -95.275 Base-Backbone interact. energy: -1.341 local terms energy: -99.592236 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -22.057 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: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -277.536729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.536729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.614150 (E_RNA) where: Base-Base interactions energy: -179.676 where: short stacking energy: -82.687 Base-Backbone interact. energy: -0.053 local terms energy: -97.884601 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -275.052078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.052078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.121146 (E_RNA) where: Base-Base interactions energy: -183.468 where: short stacking energy: -79.533 Base-Backbone interact. energy: 2.011 local terms energy: -93.664803 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -400.238764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.238764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.240193 (E_RNA) where: Base-Base interactions energy: -272.903 where: short stacking energy: -134.856 Base-Backbone interact. energy: 0.612 local terms energy: -127.949151 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -36.948 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: 286 Temperature: 0.950000 Total energy: -403.537534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.537534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.537534 (E_RNA) where: Base-Base interactions energy: -277.162 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.593 local terms energy: -125.782998 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -394.205300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.205300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.323967 (E_RNA) where: Base-Base interactions energy: -265.974 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.397 local terms energy: -127.953152 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -36.971 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: 286 Temperature: 1.050000 Total energy: -387.127398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.127398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.348830 (E_RNA) where: Base-Base interactions energy: -264.197 where: short stacking energy: -125.276 Base-Backbone interact. energy: -0.007 local terms energy: -123.144505 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -349.988383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.988383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.220144 (E_RNA) where: Base-Base interactions energy: -236.628 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.197 local terms energy: -113.394378 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -29.997 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: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -348.737091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.737091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.922025 (E_RNA) where: Base-Base interactions energy: -232.689 where: short stacking energy: -111.879 Base-Backbone interact. energy: -0.280 local terms energy: -115.953231 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -32.415 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: 286 Temperature: 1.200000 Total energy: -318.625359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.625359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.738780 (E_RNA) where: Base-Base interactions energy: -220.019 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.955 local terms energy: -97.764447 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -305.779318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.779318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.887006 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -87.741 Base-Backbone interact. energy: 0.397 local terms energy: -97.003780 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -288.263850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.263850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.768381 (E_RNA) where: Base-Base interactions energy: -177.528 where: short stacking energy: -75.765 Base-Backbone interact. energy: -0.161 local terms energy: -111.079262 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -16.352 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -288.531398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.531398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.601203 (E_RNA) where: Base-Base interactions energy: -196.905 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.170 local terms energy: -91.525640 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -19.989 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -404.835519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.835519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.889538 (E_RNA) where: Base-Base interactions energy: -270.003 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.316 local terms energy: -134.570201 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -40.879 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: 287 Temperature: 0.950000 Total energy: -406.677104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.677104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.717257 (E_RNA) where: Base-Base interactions energy: -266.828 where: short stacking energy: -127.466 Base-Backbone interact. energy: -0.716 local terms energy: -139.173385 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -39.001 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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -391.110475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.110475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.121305 (E_RNA) where: Base-Base interactions energy: -263.365 where: short stacking energy: -131.948 Base-Backbone interact. energy: -1.703 local terms energy: -126.053742 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -382.138788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.138788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.151452 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -124.611 Base-Backbone interact. energy: 0.749 local terms energy: -121.588457 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -346.324146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.324146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.397337 (E_RNA) where: Base-Base interactions energy: -235.232 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.239 local terms energy: -110.926600 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -31.035 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: 287 Temperature: 1.150000 Total energy: -363.706443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.706443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.707869 (E_RNA) where: Base-Base interactions energy: -254.138 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.123 local terms energy: -109.446909 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -31.542 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -322.941898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.941898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.976389 (E_RNA) where: Base-Base interactions energy: -218.227 where: short stacking energy: -99.054 Base-Backbone interact. energy: -0.017 local terms energy: -104.731757 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -28.999 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: 287 Temperature: 1.250000 Total energy: -315.060521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.060521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.063526 (E_RNA) where: Base-Base interactions energy: -213.587 where: short stacking energy: -97.309 Base-Backbone interact. energy: -0.919 local terms energy: -100.557342 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -268.585311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.585311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.005381 (E_RNA) where: Base-Base interactions energy: -167.471 where: short stacking energy: -79.532 Base-Backbone interact. energy: -0.636 local terms energy: -100.898657 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -291.554572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.554572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.667272 (E_RNA) where: Base-Base interactions energy: -198.737 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.234 local terms energy: -92.696631 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -22.666 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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -412.321812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.321812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.358118 (E_RNA) where: Base-Base interactions energy: -274.271 where: short stacking energy: -120.662 Base-Backbone interact. energy: -1.452 local terms energy: -136.635223 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -38.529 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -392.396326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.396326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.456683 (E_RNA) where: Base-Base interactions energy: -263.625 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.756 local terms energy: -128.074805 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -396.886188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.886188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.952059 (E_RNA) where: Base-Base interactions energy: -272.640 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.174 local terms energy: -124.137437 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -383.653210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.653210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.653210 (E_RNA) where: Base-Base interactions energy: -263.673 where: short stacking energy: -122.287 Base-Backbone interact. energy: -0.330 local terms energy: -119.650435 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -369.571036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.571036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.653390 (E_RNA) where: Base-Base interactions energy: -259.517 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.160 local terms energy: -109.976107 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -35.252 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: 288 Temperature: 1.150000 Total energy: -321.498309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.498309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.592146 (E_RNA) where: Base-Base interactions energy: -213.110 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.142 local terms energy: -108.340596 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -26.991 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: 288 Temperature: 1.200000 Total energy: -330.368061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.368061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.437287 (E_RNA) where: Base-Base interactions energy: -219.565 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.314 local terms energy: -110.559065 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -31.190 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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -321.411745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.411745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.509110 (E_RNA) where: Base-Base interactions energy: -220.832 where: short stacking energy: -101.096 Base-Backbone interact. energy: -0.354 local terms energy: -100.322768 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -26.243 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: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -301.649436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.649436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.747385 (E_RNA) where: Base-Base interactions energy: -190.680 where: short stacking energy: -89.001 Base-Backbone interact. energy: -0.408 local terms energy: -110.659361 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -265.256132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.256132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.428731 (E_RNA) where: Base-Base interactions energy: -169.838 where: short stacking energy: -80.576 Base-Backbone interact. energy: -0.751 local terms energy: -94.839632 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -411.033293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.033293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.134649 (E_RNA) where: Base-Base interactions energy: -271.976 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.181 local terms energy: -138.978189 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -410.183651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.183651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.331748 (E_RNA) where: Base-Base interactions energy: -276.195 where: short stacking energy: -128.955 Base-Backbone interact. energy: -0.007 local terms energy: -134.130058 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -391.554316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.554316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.597855 (E_RNA) where: Base-Base interactions energy: -259.256 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.092 local terms energy: -132.249669 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -39.373 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: 289 Temperature: 1.050000 Total energy: -382.347560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.347560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.422893 (E_RNA) where: Base-Base interactions energy: -251.379 where: short stacking energy: -121.203 Base-Backbone interact. energy: -0.353 local terms energy: -130.690269 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -386.457284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.457284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.594275 (E_RNA) where: Base-Base interactions energy: -259.089 where: short stacking energy: -123.706 Base-Backbone interact. energy: -1.786 local terms energy: -125.719675 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -37.386 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: 289 Temperature: 1.150000 Total energy: -352.027192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.027192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.108192 (E_RNA) where: Base-Base interactions energy: -242.513 where: short stacking energy: -106.330 Base-Backbone interact. energy: -0.930 local terms energy: -108.665221 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -334.547463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.547463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.799107 (E_RNA) where: Base-Base interactions energy: -228.406 where: short stacking energy: -103.713 Base-Backbone interact. energy: -0.305 local terms energy: -106.087300 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -25.883 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: 289 Temperature: 1.250000 Total energy: -316.892177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.892177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.982718 (E_RNA) where: Base-Base interactions energy: -198.438 where: short stacking energy: -90.047 Base-Backbone interact. energy: -0.562 local terms energy: -117.982457 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -28.789 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -285.316130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.316130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.392267 (E_RNA) where: Base-Base interactions energy: -192.329 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.758 local terms energy: -92.305897 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -18.754 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: 289 Temperature: 1.350000 Total energy: -272.481690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.481690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.541920 (E_RNA) where: Base-Base interactions energy: -167.551 where: short stacking energy: -87.248 Base-Backbone interact. energy: 3.134 local terms energy: -108.124602 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -24.032 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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -404.579092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.579092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.607092 (E_RNA) where: Base-Base interactions energy: -270.440 where: short stacking energy: -133.316 Base-Backbone interact. energy: -0.033 local terms energy: -134.134199 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -404.212542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.212542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.217371 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.356 local terms energy: -131.686455 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -35.520 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: 290 Temperature: 1.000000 Total energy: -386.430984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.430984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.500952 (E_RNA) where: Base-Base interactions energy: -261.408 where: short stacking energy: -124.314 Base-Backbone interact. energy: -1.435 local terms energy: -123.657705 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -38.570 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: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -376.640719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.640719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.813158 (E_RNA) where: Base-Base interactions energy: -256.741 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.025 local terms energy: -120.047271 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -371.942055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.942055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.966518 (E_RNA) where: Base-Base interactions energy: -246.016 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.451 local terms energy: -125.500210 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -36.461 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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -339.620081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.620081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.636617 (E_RNA) where: Base-Base interactions energy: -220.746 where: short stacking energy: -107.182 Base-Backbone interact. energy: -2.681 local terms energy: -116.209006 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -341.751696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.751696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.816113 (E_RNA) where: Base-Base interactions energy: -242.850 where: short stacking energy: -111.817 Base-Backbone interact. energy: -0.006 local terms energy: -98.960613 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -322.731554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.731554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.734242 (E_RNA) where: Base-Base interactions energy: -225.202 where: short stacking energy: -99.184 Base-Backbone interact. energy: 0.673 local terms energy: -98.205211 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -292.417797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.417797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.438239 (E_RNA) where: Base-Base interactions energy: -198.670 where: short stacking energy: -97.672 Base-Backbone interact. energy: -2.328 local terms energy: -91.440399 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -23.373 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: 290 Temperature: 1.350000 Total energy: -262.747345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.747345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.887101 (E_RNA) where: Base-Base interactions energy: -162.630 where: short stacking energy: -83.055 Base-Backbone interact. energy: -0.880 local terms energy: -99.377202 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -21.170 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -414.576057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.576057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.587896 (E_RNA) where: Base-Base interactions energy: -284.769 where: short stacking energy: -123.622 Base-Backbone interact. energy: -0.694 local terms energy: -129.125010 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -36.908 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: 291 Temperature: 0.950000 Total energy: -411.049534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.049534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.199570 (E_RNA) where: Base-Base interactions energy: -278.578 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.028 local terms energy: -132.594208 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -379.905915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.905915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.920019 (E_RNA) where: Base-Base interactions energy: -252.280 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.861 local terms energy: -126.779340 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -390.742566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.742566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.838954 (E_RNA) where: Base-Base interactions energy: -263.131 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.467 local terms energy: -127.240563 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -356.468326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.468326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.685633 (E_RNA) where: Base-Base interactions energy: -244.749 where: short stacking energy: -111.723 Base-Backbone interact. energy: -0.122 local terms energy: -111.814198 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -346.785211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.785211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.831969 (E_RNA) where: Base-Base interactions energy: -231.952 where: short stacking energy: -105.345 Base-Backbone interact. energy: -0.530 local terms energy: -114.349849 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -28.776 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: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -308.759347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.759347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.768975 (E_RNA) where: Base-Base interactions energy: -206.700 where: short stacking energy: -92.969 Base-Backbone interact. energy: -0.820 local terms energy: -101.249683 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -23.467 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: 291 Temperature: 1.250000 Total energy: -326.889302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.889302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.440758 (E_RNA) where: Base-Base interactions energy: -223.573 where: short stacking energy: -93.111 Base-Backbone interact. energy: 0.058 local terms energy: -103.925610 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -271.694006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.694006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.979571 (E_RNA) where: Base-Base interactions energy: -171.320 where: short stacking energy: -92.132 Base-Backbone interact. energy: -0.490 local terms energy: -100.169979 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -24.276 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -290.508928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.508928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.519990 (E_RNA) where: Base-Base interactions energy: -193.687 where: short stacking energy: -97.115 Base-Backbone interact. energy: -0.015 local terms energy: -96.817984 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -401.650719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.650719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.669809 (E_RNA) where: Base-Base interactions energy: -265.580 where: short stacking energy: -129.735 Base-Backbone interact. energy: -0.107 local terms energy: -135.982806 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -38.947 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: 292 Temperature: 0.950000 Total energy: -405.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.106545 (E_RNA) where: Base-Base interactions energy: -275.309 where: short stacking energy: -132.284 Base-Backbone interact. energy: -0.560 local terms energy: -129.237743 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -37.802 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: 292 Temperature: 1.000000 Total energy: -390.833683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.833683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.035028 (E_RNA) where: Base-Base interactions energy: -264.885 where: short stacking energy: -123.582 Base-Backbone interact. energy: 0.558 local terms energy: -126.707474 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -385.747125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.747125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.029778 (E_RNA) where: Base-Base interactions energy: -259.001 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.014 local terms energy: -127.014511 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -370.685822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.685822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.712626 (E_RNA) where: Base-Base interactions energy: -264.190 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.147 local terms energy: -106.376357 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -33.421 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -308.292755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.292755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.308065 (E_RNA) where: Base-Base interactions energy: -198.655 where: short stacking energy: -90.614 Base-Backbone interact. energy: -0.053 local terms energy: -109.599594 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -21.789 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -287.492504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.492504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.529253 (E_RNA) where: Base-Base interactions energy: -195.566 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.136 local terms energy: -91.827079 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -310.818151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.818151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.875584 (E_RNA) where: Base-Base interactions energy: -214.911 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.327 local terms energy: -95.637843 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -25.376 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: 292 Temperature: 1.300000 Total energy: -302.723615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.723615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.751736 (E_RNA) where: Base-Base interactions energy: -215.237 where: short stacking energy: -94.192 Base-Backbone interact. energy: -0.588 local terms energy: -86.926453 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -23.065 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -281.890418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.890418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.223132 (E_RNA) where: Base-Base interactions energy: -180.567 where: short stacking energy: -91.250 Base-Backbone interact. energy: -3.023 local terms energy: -98.632726 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -400.547705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.547705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.590089 (E_RNA) where: Base-Base interactions energy: -270.894 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.267 local terms energy: -129.428471 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -38.560 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: 293 Temperature: 0.950000 Total energy: -385.086442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.086442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.157685 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -119.382 Base-Backbone interact. energy: -1.086 local terms energy: -125.550157 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -396.181280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.181280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.236664 (E_RNA) where: Base-Base interactions energy: -273.380 where: short stacking energy: -123.980 Base-Backbone interact. energy: -0.382 local terms energy: -122.474928 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -35.853 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -376.266799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.266799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.487700 (E_RNA) where: Base-Base interactions energy: -252.970 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.254 local terms energy: -123.263352 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -382.159154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.159154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.162455 (E_RNA) where: Base-Base interactions energy: -252.405 where: short stacking energy: -110.111 Base-Backbone interact. energy: -0.013 local terms energy: -129.744956 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -301.010337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.010337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.161608 (E_RNA) where: Base-Base interactions energy: -191.033 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.419 local terms energy: -109.709758 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -327.383213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.383213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.442884 (E_RNA) where: Base-Base interactions energy: -223.712 where: short stacking energy: -96.897 Base-Backbone interact. energy: -0.317 local terms energy: -103.414401 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -22.845 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -300.642176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.642176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.844462 (E_RNA) where: Base-Base interactions energy: -205.535 where: short stacking energy: -105.919 Base-Backbone interact. energy: -0.155 local terms energy: -95.154540 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -315.706818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.706818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.799416 (E_RNA) where: Base-Base interactions energy: -218.053 where: short stacking energy: -102.866 Base-Backbone interact. energy: -0.617 local terms energy: -97.128795 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -27.046 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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -253.389241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.389241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.532013 (E_RNA) where: Base-Base interactions energy: -161.894 where: short stacking energy: -76.437 Base-Backbone interact. energy: -0.219 local terms energy: -91.418838 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -16.174 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -407.601318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.601318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.617034 (E_RNA) where: Base-Base interactions energy: -272.169 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.567 local terms energy: -134.881537 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -35.604 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: 294 Temperature: 0.950000 Total energy: -402.699752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.699752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.808000 (E_RNA) where: Base-Base interactions energy: -268.211 where: short stacking energy: -132.315 Base-Backbone interact. energy: -0.011 local terms energy: -134.585779 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -42.040 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -374.019414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.019414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.087229 (E_RNA) where: Base-Base interactions energy: -259.844 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.003 local terms energy: -114.239976 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -38.648 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -390.997991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.997991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.043599 (E_RNA) where: Base-Base interactions energy: -262.303 where: short stacking energy: -123.779 Base-Backbone interact. energy: -0.017 local terms energy: -128.722898 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -37.846 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: 294 Temperature: 1.100000 Total energy: -378.329273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.329273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.383443 (E_RNA) where: Base-Base interactions energy: -253.773 where: short stacking energy: -118.372 Base-Backbone interact. energy: 0.110 local terms energy: -124.720323 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -301.599830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.599830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.610426 (E_RNA) where: Base-Base interactions energy: -204.531 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.243 local terms energy: -96.836242 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -21.499 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: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -319.540908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.540908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.608446 (E_RNA) where: Base-Base interactions energy: -217.572 where: short stacking energy: -96.412 Base-Backbone interact. energy: -0.269 local terms energy: -101.767283 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -27.437 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -320.463402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.463402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.554860 (E_RNA) where: Base-Base interactions energy: -219.657 where: short stacking energy: -105.551 Base-Backbone interact. energy: 0.002 local terms energy: -100.899430 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -28.738 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: 294 Temperature: 1.300000 Total energy: -296.177071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.177071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.365229 (E_RNA) where: Base-Base interactions energy: -211.548 where: short stacking energy: -87.686 Base-Backbone interact. energy: 1.626 local terms energy: -86.443075 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -268.276359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.276359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.447145 (E_RNA) where: Base-Base interactions energy: -170.112 where: short stacking energy: -78.957 Base-Backbone interact. energy: -1.365 local terms energy: -96.969769 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -405.370312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.370312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.463688 (E_RNA) where: Base-Base interactions energy: -273.608 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.702 local terms energy: -131.153829 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -406.629212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.629212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.744468 (E_RNA) where: Base-Base interactions energy: -274.663 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.980 local terms energy: -131.101190 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -41.428 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -346.620770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.620770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.709624 (E_RNA) where: Base-Base interactions energy: -226.524 where: short stacking energy: -107.714 Base-Backbone interact. energy: -1.694 local terms energy: -118.491670 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -26.387 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -390.271413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.271413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.311655 (E_RNA) where: Base-Base interactions energy: -258.556 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.013 local terms energy: -131.742581 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -37.966 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -376.800836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.800836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.947944 (E_RNA) where: Base-Base interactions energy: -266.520 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.262 local terms energy: -110.165753 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -36.595 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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -308.009643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.009643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.079758 (E_RNA) where: Base-Base interactions energy: -208.670 where: short stacking energy: -95.061 Base-Backbone interact. energy: -0.112 local terms energy: -99.298116 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -298.346796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.346796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.609309 (E_RNA) where: Base-Base interactions energy: -203.676 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.090 local terms energy: -94.843192 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -287.239475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.239475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.262963 (E_RNA) where: Base-Base interactions energy: -192.377 where: short stacking energy: -97.134 Base-Backbone interact. energy: -0.827 local terms energy: -94.059169 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -24.233 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -299.718366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.718366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.796670 (E_RNA) where: Base-Base interactions energy: -203.983 where: short stacking energy: -92.384 Base-Backbone interact. energy: -0.614 local terms energy: -95.200440 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -23.486 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: 295 Temperature: 1.350000 Total energy: -252.146405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.146405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.504651 (E_RNA) where: Base-Base interactions energy: -165.247 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.539 local terms energy: -86.719228 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -9.579 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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -410.640174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.640174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.657396 (E_RNA) where: Base-Base interactions energy: -279.818 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.245 local terms energy: -130.595049 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -39.797 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: 296 Temperature: 0.950000 Total energy: -409.938502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.938502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.041071 (E_RNA) where: Base-Base interactions energy: -272.337 where: short stacking energy: -126.645 Base-Backbone interact. energy: -0.492 local terms energy: -137.212375 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -36.302 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: 296 Temperature: 1.000000 Total energy: -388.816616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.816616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.062291 (E_RNA) where: Base-Base interactions energy: -255.125 where: short stacking energy: -131.581 Base-Backbone interact. energy: -1.284 local terms energy: -132.653779 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -390.486928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.486928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.558407 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.062 local terms energy: -130.160552 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -37.253 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -363.483773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.483773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.889477 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -117.830 Base-Backbone interact. energy: -1.661 local terms energy: -118.861433 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -303.851367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.851367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.890258 (E_RNA) where: Base-Base interactions energy: -197.959 where: short stacking energy: -103.244 Base-Backbone interact. energy: -1.693 local terms energy: -104.238149 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -27.850 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: 296 Temperature: 1.200000 Total energy: -293.497529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.497529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.628612 (E_RNA) where: Base-Base interactions energy: -183.991 where: short stacking energy: -93.944 Base-Backbone interact. energy: -0.286 local terms energy: -109.351791 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -299.634029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.634029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.988937 (E_RNA) where: Base-Base interactions energy: -189.964 where: short stacking energy: -89.768 Base-Backbone interact. energy: 0.876 local terms energy: -110.900073 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -281.738741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.738741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.807441 (E_RNA) where: Base-Base interactions energy: -185.103 where: short stacking energy: -87.926 Base-Backbone interact. energy: -0.195 local terms energy: -96.508757 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -20.343 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -262.946860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.946860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.999546 (E_RNA) where: Base-Base interactions energy: -166.224 where: short stacking energy: -79.155 Base-Backbone interact. energy: -0.099 local terms energy: -96.676254 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -21.351 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: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -416.394931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.394931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.394931 (E_RNA) where: Base-Base interactions energy: -284.297 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.014 local terms energy: -132.084352 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 0.950000 Total energy: -411.555839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.555839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.564417 (E_RNA) where: Base-Base interactions energy: -272.311 where: short stacking energy: -132.549 Base-Backbone interact. energy: -0.376 local terms energy: -138.876945 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -386.266284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.266284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.391418 (E_RNA) where: Base-Base interactions energy: -266.741 where: short stacking energy: -127.580 Base-Backbone interact. energy: 1.679 local terms energy: -121.328954 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -37.879 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: 297 Temperature: 1.050000 Total energy: -393.292912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.292912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.322501 (E_RNA) where: Base-Base interactions energy: -264.434 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.846 local terms energy: -128.043191 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -36.685 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: 297 Temperature: 1.100000 Total energy: -347.916572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.916572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.014058 (E_RNA) where: Base-Base interactions energy: -234.061 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.005 local terms energy: -113.947920 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -34.745 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: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -307.183541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.183541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.249336 (E_RNA) where: Base-Base interactions energy: -196.400 where: short stacking energy: -99.393 Base-Backbone interact. energy: -1.810 local terms energy: -109.039063 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -29.398 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: 297 Temperature: 1.200000 Total energy: -319.796369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.796369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.972052 (E_RNA) where: Base-Base interactions energy: -198.576 where: short stacking energy: -88.389 Base-Backbone interact. energy: -0.545 local terms energy: -120.850243 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -22.459 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: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -270.015412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.015412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.082590 (E_RNA) where: Base-Base interactions energy: -176.658 where: short stacking energy: -79.181 Base-Backbone interact. energy: -0.300 local terms energy: -93.124221 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -20.514 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: 297 Temperature: 1.300000 Total energy: -263.028884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.028884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.111854 (E_RNA) where: Base-Base interactions energy: -166.818 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.024 local terms energy: -96.269783 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -21.464 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -266.828493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.828493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.870852 (E_RNA) where: Base-Base interactions energy: -178.435 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.350 local terms energy: -88.085088 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -14.575 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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -411.870552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.870552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.167888 (E_RNA) where: Base-Base interactions energy: -286.042 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.100 local terms energy: -126.025850 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -405.188508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.188508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.384721 (E_RNA) where: Base-Base interactions energy: -271.116 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.891 local terms energy: -133.377722 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -393.431722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.431722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.624758 (E_RNA) where: Base-Base interactions energy: -260.547 where: short stacking energy: -123.427 Base-Backbone interact. energy: -0.149 local terms energy: -132.929282 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -37.455 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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -365.983880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.983880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.329465 (E_RNA) where: Base-Base interactions energy: -248.375 where: short stacking energy: -113.605 Base-Backbone interact. energy: -0.665 local terms energy: -117.289275 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -359.507414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.507414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.595791 (E_RNA) where: Base-Base interactions energy: -245.537 where: short stacking energy: -122.529 Base-Backbone interact. energy: -0.197 local terms energy: -113.862278 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -33.142 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: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -321.498717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.498717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.905838 (E_RNA) where: Base-Base interactions energy: -202.498 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.022 local terms energy: -119.386586 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -22.125 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: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -326.372444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.458490 (E_RNA) where: Base-Base interactions energy: -216.010 where: short stacking energy: -103.196 Base-Backbone interact. energy: -0.792 local terms energy: -109.655784 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -24.386 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -273.893876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.923353 (E_RNA) where: Base-Base interactions energy: -185.403 where: short stacking energy: -95.841 Base-Backbone interact. energy: -0.117 local terms energy: -88.403529 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -299.113469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.113469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.380186 (E_RNA) where: Base-Base interactions energy: -198.884 where: short stacking energy: -94.847 Base-Backbone interact. energy: -1.344 local terms energy: -99.152927 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -24.254 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -266.073528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.073528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.219070 (E_RNA) where: Base-Base interactions energy: -168.875 where: short stacking energy: -85.044 Base-Backbone interact. energy: -0.081 local terms energy: -97.262991 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -20.141 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: 299 Temperature: 0.900000 Total energy: -405.466705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.466705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.737188 (E_RNA) where: Base-Base interactions energy: -270.734 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.608 local terms energy: -134.395411 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -399.577613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.577613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.577613 (E_RNA) where: Base-Base interactions energy: -270.683 where: short stacking energy: -133.504 Base-Backbone interact. energy: 0.001 local terms energy: -128.895879 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -393.909236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.909236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.984967 (E_RNA) where: Base-Base interactions energy: -262.725 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.283 local terms energy: -130.976483 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -358.595846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.595846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.705467 (E_RNA) where: Base-Base interactions energy: -237.282 where: short stacking energy: -111.331 Base-Backbone interact. energy: -0.562 local terms energy: -120.861759 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -330.161692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.161692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.401776 (E_RNA) where: Base-Base interactions energy: -219.369 where: short stacking energy: -109.550 Base-Backbone interact. energy: 0.557 local terms energy: -111.589681 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -318.615245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.615245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.978542 (E_RNA) where: Base-Base interactions energy: -207.285 where: short stacking energy: -106.206 Base-Backbone interact. energy: 1.103 local terms energy: -112.796044 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -323.337485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.337485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.424636 (E_RNA) where: Base-Base interactions energy: -217.739 where: short stacking energy: -100.395 Base-Backbone interact. energy: -0.640 local terms energy: -105.045835 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -22.671 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: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -322.883723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.883723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.954733 (E_RNA) where: Base-Base interactions energy: -218.394 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.607 local terms energy: -103.954058 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -267.535548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.535548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.552058 (E_RNA) where: Base-Base interactions energy: -182.272 where: short stacking energy: -93.092 Base-Backbone interact. energy: -0.593 local terms energy: -84.686679 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -293.774577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.774577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.969535 (E_RNA) where: Base-Base interactions energy: -183.550 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.484 local terms energy: -109.935843 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -406.897812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.897812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.972325 (E_RNA) where: Base-Base interactions energy: -275.883 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.334 local terms energy: -130.754713 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -39.655 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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -412.229781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.229781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.319112 (E_RNA) where: Base-Base interactions energy: -276.289 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.206 local terms energy: -135.824598 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -374.276464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.276464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.421097 (E_RNA) where: Base-Base interactions energy: -251.576 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.003 local terms energy: -122.842123 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -32.474 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -373.105310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.105310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.239056 (E_RNA) where: Base-Base interactions energy: -250.478 where: short stacking energy: -122.017 Base-Backbone interact. energy: 0.021 local terms energy: -122.782612 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -37.339 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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -323.432474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.432474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.485371 (E_RNA) where: Base-Base interactions energy: -223.160 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.066 local terms energy: -100.259537 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -314.602111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.602111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.761638 (E_RNA) where: Base-Base interactions energy: -210.993 where: short stacking energy: -101.177 Base-Backbone interact. energy: -0.367 local terms energy: -103.401914 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -312.998374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.998374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.005329 (E_RNA) where: Base-Base interactions energy: -214.871 where: short stacking energy: -99.733 Base-Backbone interact. energy: 0.252 local terms energy: -98.386072 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -304.159856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.159856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.240643 (E_RNA) where: Base-Base interactions energy: -207.429 where: short stacking energy: -87.673 Base-Backbone interact. energy: -0.126 local terms energy: -96.686264 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -291.748455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.748455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.852381 (E_RNA) where: Base-Base interactions energy: -195.339 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.342 local terms energy: -96.171346 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -21.912 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -288.863727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.863727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.988978 (E_RNA) where: Base-Base interactions energy: -193.735 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.102 local terms energy: -95.151847 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -407.392504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.392504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.468577 (E_RNA) where: Base-Base interactions energy: -274.221 where: short stacking energy: -126.504 Base-Backbone interact. energy: -0.948 local terms energy: -132.299780 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -396.634873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.634873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.755673 (E_RNA) where: Base-Base interactions energy: -267.859 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.462 local terms energy: -128.435368 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -38.109 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -373.657893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.657893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.816379 (E_RNA) where: Base-Base interactions energy: -251.656 where: short stacking energy: -115.608 Base-Backbone interact. energy: -1.028 local terms energy: -121.131725 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -32.542 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -387.972192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.972192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.021175 (E_RNA) where: Base-Base interactions energy: -259.037 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.661 local terms energy: -128.323051 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -334.243322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.243322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.425079 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -111.481 Base-Backbone interact. energy: -0.167 local terms energy: -105.264646 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -332.519873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.519873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.707249 (E_RNA) where: Base-Base interactions energy: -226.155 where: short stacking energy: -114.713 Base-Backbone interact. energy: 0.344 local terms energy: -106.896109 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -32.299 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: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -296.042190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.042190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.079148 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -97.397 Base-Backbone interact. energy: -0.107 local terms energy: -109.878472 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -26.756 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: 301 Temperature: 1.250000 Total energy: -295.924632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.924632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.068882 (E_RNA) where: Base-Base interactions energy: -197.367 where: short stacking energy: -101.381 Base-Backbone interact. energy: -0.092 local terms energy: -98.609495 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -23.035 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -258.592113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.592113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.828573 (E_RNA) where: Base-Base interactions energy: -162.177 where: short stacking energy: -80.809 Base-Backbone interact. energy: 0.535 local terms energy: -97.187016 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -17.153 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -303.812635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.812635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.850633 (E_RNA) where: Base-Base interactions energy: -207.797 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.046 local terms energy: -96.007570 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -25.832 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -410.132016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.132016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.184719 (E_RNA) where: Base-Base interactions energy: -276.394 where: short stacking energy: -126.766 Base-Backbone interact. energy: -1.233 local terms energy: -132.558008 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -36.939 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -369.161433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.161433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.328254 (E_RNA) where: Base-Base interactions energy: -252.238 where: short stacking energy: -122.128 Base-Backbone interact. energy: -0.265 local terms energy: -116.825074 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -36.112 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -392.202980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.202980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.252944 (E_RNA) where: Base-Base interactions energy: -264.234 where: short stacking energy: -126.011 Base-Backbone interact. energy: -1.200 local terms energy: -126.819184 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -35.142 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: 302 Temperature: 1.050000 Total energy: -384.238309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.238309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.240357 (E_RNA) where: Base-Base interactions energy: -258.416 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.635 local terms energy: -125.189684 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -32.512 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -361.253971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.253971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.534731 (E_RNA) where: Base-Base interactions energy: -241.187 where: short stacking energy: -127.247 Base-Backbone interact. energy: -0.223 local terms energy: -120.124019 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -34.012 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -354.439650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.439650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.678453 (E_RNA) where: Base-Base interactions energy: -234.858 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.162 local terms energy: -119.658913 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -31.934 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -287.885824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.885824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.902504 (E_RNA) where: Base-Base interactions energy: -191.980 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.558 local terms energy: -95.364339 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -25.886 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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -280.665886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.665886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.693173 (E_RNA) where: Base-Base interactions energy: -185.008 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.861 local terms energy: -94.824137 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -20.740 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: 302 Temperature: 1.300000 Total energy: -272.821775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.821775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.930569 (E_RNA) where: Base-Base interactions energy: -177.555 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.061 local terms energy: -95.315188 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -284.478933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.478933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.644588 (E_RNA) where: Base-Base interactions energy: -196.858 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.199 local terms energy: -87.587352 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -24.480 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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -417.533692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.533692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.559328 (E_RNA) where: Base-Base interactions energy: -282.275 where: short stacking energy: -126.521 Base-Backbone interact. energy: 0.244 local terms energy: -135.528196 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -390.364522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.364522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.383425 (E_RNA) where: Base-Base interactions energy: -265.385 where: short stacking energy: -124.908 Base-Backbone interact. energy: 0.441 local terms energy: -125.439383 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -31.659 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: 303 Temperature: 1.000000 Total energy: -374.424407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.424407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.424407 (E_RNA) where: Base-Base interactions energy: -244.537 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.024 local terms energy: -129.864109 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: -0.000 (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: 303 Temperature: 1.050000 Total energy: -360.599400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.599400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.659541 (E_RNA) where: Base-Base interactions energy: -239.248 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.132 local terms energy: -121.279824 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -330.049965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.049965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.250197 (E_RNA) where: Base-Base interactions energy: -222.373 where: short stacking energy: -105.766 Base-Backbone interact. energy: 1.273 local terms energy: -109.149716 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -25.558 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -354.792630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.792630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.792630 (E_RNA) where: Base-Base interactions energy: -244.402 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.281 local terms energy: -110.109462 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.200000 Total energy: -305.828427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.828427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.899420 (E_RNA) where: Base-Base interactions energy: -195.604 where: short stacking energy: -97.238 Base-Backbone interact. energy: -0.691 local terms energy: -109.605012 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -30.536 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -280.058395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.058395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.767268 (E_RNA) where: Base-Base interactions energy: -192.395 where: short stacking energy: -94.777 Base-Backbone interact. energy: -0.040 local terms energy: -88.332118 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -279.867073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.867073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.951374 (E_RNA) where: Base-Base interactions energy: -171.071 where: short stacking energy: -88.330 Base-Backbone interact. energy: -0.891 local terms energy: -107.989325 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -23.883 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: 303 Temperature: 1.350000 Total energy: -287.398843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.398843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.398843 (E_RNA) where: Base-Base interactions energy: -185.137 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.806 local terms energy: -101.456416 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -18.930 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -401.304367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.304367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.304367 (E_RNA) where: Base-Base interactions energy: -280.619 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.731 local terms energy: -119.954111 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: -0.000 (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: 304 Temperature: 0.950000 Total energy: -400.667030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.667030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.780762 (E_RNA) where: Base-Base interactions energy: -270.782 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.250 local terms energy: -129.748474 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -370.745866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.745866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.750020 (E_RNA) where: Base-Base interactions energy: -251.854 where: short stacking energy: -120.773 Base-Backbone interact. energy: -0.082 local terms energy: -118.813313 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -31.939 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: 304 Temperature: 1.050000 Total energy: -389.543644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.543644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.627185 (E_RNA) where: Base-Base interactions energy: -268.124 where: short stacking energy: -130.112 Base-Backbone interact. energy: -0.103 local terms energy: -121.400411 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -32.617 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -383.083322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.083322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.103318 (E_RNA) where: Base-Base interactions energy: -253.696 where: short stacking energy: -127.197 Base-Backbone interact. energy: -0.551 local terms energy: -128.855742 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -35.224 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: 304 Temperature: 1.150000 Total energy: -343.206456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.206456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.278783 (E_RNA) where: Base-Base interactions energy: -231.434 where: short stacking energy: -109.040 Base-Backbone interact. energy: -1.218 local terms energy: -110.627265 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -313.298694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.298694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.330593 (E_RNA) where: Base-Base interactions energy: -218.786 where: short stacking energy: -109.662 Base-Backbone interact. energy: -0.340 local terms energy: -94.204118 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -26.452 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -279.848071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.848071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.035042 (E_RNA) where: Base-Base interactions energy: -185.199 where: short stacking energy: -85.513 Base-Backbone interact. energy: -0.499 local terms energy: -94.337627 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -264.908915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.908915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.261101 (E_RNA) where: Base-Base interactions energy: -172.423 where: short stacking energy: -74.757 Base-Backbone interact. energy: -0.136 local terms energy: -92.701592 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -263.680747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.680747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.769951 (E_RNA) where: Base-Base interactions energy: -172.720 where: short stacking energy: -89.476 Base-Backbone interact. energy: -0.075 local terms energy: -90.975321 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -20.866 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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -408.701138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.701138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.704774 (E_RNA) where: Base-Base interactions energy: -275.706 where: short stacking energy: -138.976 Base-Backbone interact. energy: 1.057 local terms energy: -134.055449 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -384.620438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.620438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.668584 (E_RNA) where: Base-Base interactions energy: -267.295 where: short stacking energy: -136.736 Base-Backbone interact. energy: -0.003 local terms energy: -117.369845 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -36.569 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -383.115403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.115403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.219328 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.479 local terms energy: -121.802189 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -36.621 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -375.648001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.648001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.674764 (E_RNA) where: Base-Base interactions energy: -254.460 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.146 local terms energy: -121.069058 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -34.794 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: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -382.311996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.311996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.450969 (E_RNA) where: Base-Base interactions energy: -258.085 where: short stacking energy: -121.753 Base-Backbone interact. energy: -0.260 local terms energy: -124.105627 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -346.077924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.077924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.094587 (E_RNA) where: Base-Base interactions energy: -234.479 where: short stacking energy: -110.886 Base-Backbone interact. energy: -0.046 local terms energy: -111.570379 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -26.894 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: 305 Temperature: 1.200000 Total energy: -305.210261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.210261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.431588 (E_RNA) where: Base-Base interactions energy: -204.917 where: short stacking energy: -99.174 Base-Backbone interact. energy: -1.112 local terms energy: -99.403176 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -283.970547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.970547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.973546 (E_RNA) where: Base-Base interactions energy: -171.672 where: short stacking energy: -84.969 Base-Backbone interact. energy: 0.226 local terms energy: -112.527582 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -265.055550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.055550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.188164 (E_RNA) where: Base-Base interactions energy: -176.670 where: short stacking energy: -83.357 Base-Backbone interact. energy: -0.301 local terms energy: -88.216695 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -14.980 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -295.678916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.678916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.752409 (E_RNA) where: Base-Base interactions energy: -208.530 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.198 local terms energy: -87.024377 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -21.528 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: 306 Temperature: 0.900000 Total energy: -406.562917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.562917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.628107 (E_RNA) where: Base-Base interactions energy: -267.806 where: short stacking energy: -127.852 Base-Backbone interact. energy: -0.003 local terms energy: -138.819145 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -397.263959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.263959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.286114 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -131.215 Base-Backbone interact. energy: -0.001 local terms energy: -131.356609 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -37.806 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -388.749261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.749261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.811561 (E_RNA) where: Base-Base interactions energy: -262.932 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.932 local terms energy: -124.947900 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -389.365522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.365522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.500120 (E_RNA) where: Base-Base interactions energy: -263.924 where: short stacking energy: -131.548 Base-Backbone interact. energy: -1.161 local terms energy: -124.414675 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -377.454887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.454887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.534783 (E_RNA) where: Base-Base interactions energy: -256.810 where: short stacking energy: -128.077 Base-Backbone interact. energy: -0.004 local terms energy: -120.720232 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -341.085477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.085477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.144706 (E_RNA) where: Base-Base interactions energy: -230.499 where: short stacking energy: -112.400 Base-Backbone interact. energy: -0.249 local terms energy: -110.396704 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -301.454710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.454710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.645036 (E_RNA) where: Base-Base interactions energy: -194.156 where: short stacking energy: -92.098 Base-Backbone interact. energy: -0.924 local terms energy: -106.565405 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -263.747199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.747199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.118296 (E_RNA) where: Base-Base interactions energy: -173.810 where: short stacking energy: -84.759 Base-Backbone interact. energy: -0.119 local terms energy: -90.188900 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -18.905 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -290.253237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.253237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.557286 (E_RNA) where: Base-Base interactions energy: -197.570 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.224 local terms energy: -92.762661 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -267.941440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.941440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.121357 (E_RNA) where: Base-Base interactions energy: -185.809 where: short stacking energy: -78.182 Base-Backbone interact. energy: -1.522 local terms energy: -80.789523 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -19.434 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -402.148156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.148156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.222363 (E_RNA) where: Base-Base interactions energy: -264.573 where: short stacking energy: -131.085 Base-Backbone interact. energy: -0.758 local terms energy: -136.890959 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -36.996 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -400.350056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.350056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.367303 (E_RNA) where: Base-Base interactions energy: -267.821 where: short stacking energy: -126.544 Base-Backbone interact. energy: -0.359 local terms energy: -132.186806 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -38.674 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: 307 Temperature: 1.000000 Total energy: -361.693474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.693474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.887223 (E_RNA) where: Base-Base interactions energy: -240.191 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.018 local terms energy: -121.679209 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -30.935 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: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -386.604849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.604849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.618541 (E_RNA) where: Base-Base interactions energy: -260.980 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.638 local terms energy: -125.000604 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -380.233542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.233542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.363472 (E_RNA) where: Base-Base interactions energy: -256.053 where: short stacking energy: -120.494 Base-Backbone interact. energy: -1.676 local terms energy: -122.635124 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -37.937 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -344.807883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.807883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.897798 (E_RNA) where: Base-Base interactions energy: -234.324 where: short stacking energy: -115.201 Base-Backbone interact. energy: -0.001 local terms energy: -110.573066 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -32.238 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -323.011870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.011870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.101863 (E_RNA) where: Base-Base interactions energy: -211.015 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.426 local terms energy: -111.660115 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -274.117645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.117645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.179481 (E_RNA) where: Base-Base interactions energy: -189.961 where: short stacking energy: -104.744 Base-Backbone interact. energy: -0.134 local terms energy: -84.085060 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -22.674 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: 307 Temperature: 1.300000 Total energy: -254.166257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.166257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.320399 (E_RNA) where: Base-Base interactions energy: -153.049 where: short stacking energy: -81.056 Base-Backbone interact. energy: -0.076 local terms energy: -101.195347 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -19.973 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -260.726732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.726732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.830067 (E_RNA) where: Base-Base interactions energy: -170.482 where: short stacking energy: -77.187 Base-Backbone interact. energy: 0.072 local terms energy: -90.420759 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -22.837 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: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -408.702325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.702325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.748022 (E_RNA) where: Base-Base interactions energy: -272.490 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.608 local terms energy: -135.649783 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -37.608 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: 308 Temperature: 0.950000 Total energy: -409.915286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.915286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.953676 (E_RNA) where: Base-Base interactions energy: -275.187 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.645 local terms energy: -134.121721 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -377.669002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.669002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.710363 (E_RNA) where: Base-Base interactions energy: -252.437 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.155 local terms energy: -125.119275 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -30.436 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: 308 Temperature: 1.050000 Total energy: -376.397298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.397298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.413921 (E_RNA) where: Base-Base interactions energy: -246.380 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.825 local terms energy: -129.208676 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -35.610 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: 308 Temperature: 1.100000 Total energy: -374.490001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.490001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.552775 (E_RNA) where: Base-Base interactions energy: -252.871 where: short stacking energy: -126.358 Base-Backbone interact. energy: -1.108 local terms energy: -120.573422 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -38.218 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -315.030966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.030966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.463996 (E_RNA) where: Base-Base interactions energy: -205.296 where: short stacking energy: -100.214 Base-Backbone interact. energy: -0.046 local terms energy: -110.121731 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -31.894 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -326.237585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.237585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.517459 (E_RNA) where: Base-Base interactions energy: -227.891 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.091 local terms energy: -98.534626 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -323.354368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.354368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.385197 (E_RNA) where: Base-Base interactions energy: -224.331 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.103 local terms energy: -98.951404 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -29.867 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: 308 Temperature: 1.300000 Total energy: -317.155112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.155112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.199361 (E_RNA) where: Base-Base interactions energy: -214.772 where: short stacking energy: -93.539 Base-Backbone interact. energy: -0.213 local terms energy: -102.214646 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -29.966 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: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -263.142570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.142570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.095405 (E_RNA) where: Base-Base interactions energy: -171.043 where: short stacking energy: -95.034 Base-Backbone interact. energy: -0.078 local terms energy: -92.974022 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -413.592712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.592712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.592712 (E_RNA) where: Base-Base interactions energy: -283.244 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.740 local terms energy: -129.608544 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -384.680335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.680335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.738743 (E_RNA) where: Base-Base interactions energy: -259.311 where: short stacking energy: -121.912 Base-Backbone interact. energy: -0.395 local terms energy: -125.032394 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -33.839 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -369.140970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.140970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.186282 (E_RNA) where: Base-Base interactions energy: -244.287 where: short stacking energy: -123.085 Base-Backbone interact. energy: 0.093 local terms energy: -124.992175 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -35.352 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -378.873955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.873955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.007364 (E_RNA) where: Base-Base interactions energy: -261.950 where: short stacking energy: -126.644 Base-Backbone interact. energy: -0.001 local terms energy: -117.056676 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -37.786 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: 309 Temperature: 1.100000 Total energy: -371.745585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.745585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.860784 (E_RNA) where: Base-Base interactions energy: -246.675 where: short stacking energy: -126.015 Base-Backbone interact. energy: 0.245 local terms energy: -125.430305 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -325.957381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.957381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.992740 (E_RNA) where: Base-Base interactions energy: -213.587 where: short stacking energy: -98.210 Base-Backbone interact. energy: -0.421 local terms energy: -111.984569 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -25.746 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -326.710292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.710292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.806227 (E_RNA) where: Base-Base interactions energy: -221.603 where: short stacking energy: -98.762 Base-Backbone interact. energy: -1.092 local terms energy: -104.110412 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -27.634 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: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -303.321486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.321486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.375430 (E_RNA) where: Base-Base interactions energy: -203.633 where: short stacking energy: -90.932 Base-Backbone interact. energy: -0.054 local terms energy: -99.687833 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -28.376 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: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -300.452672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.452672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.483509 (E_RNA) where: Base-Base interactions energy: -203.205 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.343 local terms energy: -96.935286 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -23.122 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: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -257.980082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.980082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.326412 (E_RNA) where: Base-Base interactions energy: -174.119 where: short stacking energy: -86.155 Base-Backbone interact. energy: 0.658 local terms energy: -84.865434 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -421.807459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.807459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.808557 (E_RNA) where: Base-Base interactions energy: -279.389 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.899 local terms energy: -141.520624 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -40.442 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: 310 Temperature: 0.950000 Total energy: -388.986765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.986765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.006257 (E_RNA) where: Base-Base interactions energy: -266.325 where: short stacking energy: -131.069 Base-Backbone interact. energy: -0.281 local terms energy: -122.399904 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -389.387408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.387408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.515035 (E_RNA) where: Base-Base interactions energy: -257.164 where: short stacking energy: -127.912 Base-Backbone interact. energy: -0.581 local terms energy: -131.770303 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -40.047 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: 310 Temperature: 1.050000 Total energy: -368.804007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.804007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.805406 (E_RNA) where: Base-Base interactions energy: -239.549 where: short stacking energy: -116.511 Base-Backbone interact. energy: -0.421 local terms energy: -128.835246 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -35.272 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: 310 Temperature: 1.100000 Total energy: -366.784883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.784883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.263328 (E_RNA) where: Base-Base interactions energy: -247.056 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.348 local terms energy: -119.858527 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -337.399003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.399003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.427743 (E_RNA) where: Base-Base interactions energy: -220.917 where: short stacking energy: -106.485 Base-Backbone interact. energy: -0.006 local terms energy: -116.505013 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -320.385055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.385055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.415500 (E_RNA) where: Base-Base interactions energy: -210.449 where: short stacking energy: -102.851 Base-Backbone interact. energy: -0.272 local terms energy: -109.695112 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -30.778 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -320.876863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.876863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.943023 (E_RNA) where: Base-Base interactions energy: -217.812 where: short stacking energy: -95.853 Base-Backbone interact. energy: -1.897 local terms energy: -101.234303 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -25.286 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: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -263.839557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.839557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.898778 (E_RNA) where: Base-Base interactions energy: -172.796 where: short stacking energy: -77.967 Base-Backbone interact. energy: -0.567 local terms energy: -90.536050 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -264.277040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.277040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.304422 (E_RNA) where: Base-Base interactions energy: -177.214 where: short stacking energy: -81.936 Base-Backbone interact. energy: -0.394 local terms energy: -86.696484 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -13.336 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: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -407.837796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.837796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.161755 (E_RNA) where: Base-Base interactions energy: -265.679 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.122 local terms energy: -142.361501 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -404.760100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.760100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.783357 (E_RNA) where: Base-Base interactions energy: -278.328 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.324 local terms energy: -126.131215 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -40.590 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -388.238003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.238003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.240833 (E_RNA) where: Base-Base interactions energy: -263.199 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.636 local terms energy: -124.405553 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -38.343 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: 311 Temperature: 1.050000 Total energy: -373.639989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.639989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.009953 (E_RNA) where: Base-Base interactions energy: -255.470 where: short stacking energy: -122.337 Base-Backbone interact. energy: -1.222 local terms energy: -117.318205 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -366.519491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.519491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.567178 (E_RNA) where: Base-Base interactions energy: -254.414 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.603 local terms energy: -111.550359 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -31.544 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: 311 Temperature: 1.150000 Total energy: -332.632737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.632737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.823305 (E_RNA) where: Base-Base interactions energy: -213.528 where: short stacking energy: -112.228 Base-Backbone interact. energy: -0.779 local terms energy: -118.516746 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -32.024 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: 311 Temperature: 1.200000 Total energy: -337.133903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.133903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.212499 (E_RNA) where: Base-Base interactions energy: -233.756 where: short stacking energy: -109.644 Base-Backbone interact. energy: -0.011 local terms energy: -103.446112 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -26.551 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -330.726998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.726998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.037492 (E_RNA) where: Base-Base interactions energy: -224.327 where: short stacking energy: -106.393 Base-Backbone interact. energy: -0.279 local terms energy: -106.431896 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -27.897 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -263.036980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.036980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.101888 (E_RNA) where: Base-Base interactions energy: -173.391 where: short stacking energy: -83.745 Base-Backbone interact. energy: -0.553 local terms energy: -89.157735 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -18.410 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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -276.655379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.655379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.964076 (E_RNA) where: Base-Base interactions energy: -176.386 where: short stacking energy: -84.619 Base-Backbone interact. energy: 1.829 local terms energy: -102.407302 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -409.565588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.565588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.627666 (E_RNA) where: Base-Base interactions energy: -281.141 where: short stacking energy: -141.823 Base-Backbone interact. energy: -0.289 local terms energy: -128.198021 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -399.286193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.286193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.398984 (E_RNA) where: Base-Base interactions energy: -265.514 where: short stacking energy: -124.071 Base-Backbone interact. energy: -1.295 local terms energy: -132.590899 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -40.492 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -384.185347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.185347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.253247 (E_RNA) where: Base-Base interactions energy: -267.231 where: short stacking energy: -128.369 Base-Backbone interact. energy: -0.190 local terms energy: -116.832384 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -36.032 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: 312 Temperature: 1.050000 Total energy: -380.051984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.051984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.051984 (E_RNA) where: Base-Base interactions energy: -260.163 where: short stacking energy: -121.957 Base-Backbone interact. energy: -0.102 local terms energy: -119.786369 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -360.121350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.121350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.238396 (E_RNA) where: Base-Base interactions energy: -249.537 where: short stacking energy: -114.509 Base-Backbone interact. energy: -1.045 local terms energy: -109.656773 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -30.072 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: 312 Temperature: 1.150000 Total energy: -325.237344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.237344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.276001 (E_RNA) where: Base-Base interactions energy: -210.871 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.707 local terms energy: -113.698305 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -333.878019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.878019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.052907 (E_RNA) where: Base-Base interactions energy: -222.504 where: short stacking energy: -107.210 Base-Backbone interact. energy: -0.358 local terms energy: -111.191290 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -30.501 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -282.958998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.958998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.255513 (E_RNA) where: Base-Base interactions energy: -170.019 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.083 local terms energy: -113.153385 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -280.087173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.087173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.182839 (E_RNA) where: Base-Base interactions energy: -177.607 where: short stacking energy: -85.762 Base-Backbone interact. energy: 1.225 local terms energy: -103.800523 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -21.353 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: 312 Temperature: 1.350000 Total energy: -255.985746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.985746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.050643 (E_RNA) where: Base-Base interactions energy: -164.381 where: short stacking energy: -74.245 Base-Backbone interact. energy: -0.185 local terms energy: -91.485124 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -22.050 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: 313 Temperature: 0.900000 Total energy: -411.117099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.117099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.117099 (E_RNA) where: Base-Base interactions energy: -277.230 where: short stacking energy: -141.796 Base-Backbone interact. energy: 0.726 local terms energy: -134.613176 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 0.950000 Total energy: -392.383003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.383003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.429401 (E_RNA) where: Base-Base interactions energy: -261.350 where: short stacking energy: -116.730 Base-Backbone interact. energy: -0.273 local terms energy: -130.806947 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -37.067 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: 313 Temperature: 1.000000 Total energy: -391.703913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.703913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.830024 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -124.320 Base-Backbone interact. energy: -0.579 local terms energy: -129.963591 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -38.269 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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -386.070190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.070190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.070190 (E_RNA) where: Base-Base interactions energy: -258.341 where: short stacking energy: -123.081 Base-Backbone interact. energy: -0.008 local terms energy: -127.721182 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -40.106 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -344.740407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.740407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.859939 (E_RNA) where: Base-Base interactions energy: -233.057 where: short stacking energy: -103.886 Base-Backbone interact. energy: 0.043 local terms energy: -111.845975 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -28.278 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: 313 Temperature: 1.150000 Total energy: -310.117359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.117359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.236896 (E_RNA) where: Base-Base interactions energy: -208.289 where: short stacking energy: -98.682 Base-Backbone interact. energy: -0.376 local terms energy: -101.572213 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -325.179324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.179324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.204112 (E_RNA) where: Base-Base interactions energy: -207.708 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.382 local terms energy: -117.114011 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -282.622373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.622373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.910903 (E_RNA) where: Base-Base interactions energy: -185.864 where: short stacking energy: -91.378 Base-Backbone interact. energy: 0.293 local terms energy: -97.339721 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -315.780336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.780336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.185425 (E_RNA) where: Base-Base interactions energy: -215.041 where: short stacking energy: -96.364 Base-Backbone interact. energy: 1.829 local terms energy: -102.974037 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -28.400 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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -288.600342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.600342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.658607 (E_RNA) where: Base-Base interactions energy: -191.598 where: short stacking energy: -94.988 Base-Backbone interact. energy: -0.083 local terms energy: -96.978098 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -28.257 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: 314 Temperature: 0.900000 Total energy: -407.722015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.722015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.755485 (E_RNA) where: Base-Base interactions energy: -270.948 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.429 local terms energy: -136.378735 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -39.249 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -406.678456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.678456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.779366 (E_RNA) where: Base-Base interactions energy: -275.204 where: short stacking energy: -137.888 Base-Backbone interact. energy: -1.205 local terms energy: -130.369557 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -387.025864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.025864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.145975 (E_RNA) where: Base-Base interactions energy: -255.165 where: short stacking energy: -117.799 Base-Backbone interact. energy: -1.199 local terms energy: -130.781781 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -31.800 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: 314 Temperature: 1.050000 Total energy: -385.084131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.084131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.120368 (E_RNA) where: Base-Base interactions energy: -260.979 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.761 local terms energy: -123.380941 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -37.375 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -373.146532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.146532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.301339 (E_RNA) where: Base-Base interactions energy: -249.444 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.453 local terms energy: -123.404215 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -37.100 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -307.218071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.218071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.280085 (E_RNA) where: Base-Base interactions energy: -197.331 where: short stacking energy: -95.409 Base-Backbone interact. energy: 0.121 local terms energy: -110.069822 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -22.247 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: 314 Temperature: 1.200000 Total energy: -298.682685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.682685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.711077 (E_RNA) where: Base-Base interactions energy: -192.539 where: short stacking energy: -93.273 Base-Backbone interact. energy: -0.566 local terms energy: -105.606018 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -26.265 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: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -321.790714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.790714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.125150 (E_RNA) where: Base-Base interactions energy: -215.595 where: short stacking energy: -109.711 Base-Backbone interact. energy: -0.239 local terms energy: -106.291057 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -31.845 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -302.061287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.061287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.182202 (E_RNA) where: Base-Base interactions energy: -197.403 where: short stacking energy: -94.656 Base-Backbone interact. energy: -0.885 local terms energy: -103.893735 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -285.974502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.974502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.220700 (E_RNA) where: Base-Base interactions energy: -190.943 where: short stacking energy: -87.373 Base-Backbone interact. energy: -0.040 local terms energy: -95.237881 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -22.737 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: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -404.052881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.052881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.055853 (E_RNA) where: Base-Base interactions energy: -275.693 where: short stacking energy: -134.853 Base-Backbone interact. energy: -0.022 local terms energy: -128.340901 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -36.429 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -404.047592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.047592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.426678 (E_RNA) where: Base-Base interactions energy: -266.982 where: short stacking energy: -135.017 Base-Backbone interact. energy: -0.001 local terms energy: -137.444086 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -389.954975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.954975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.060567 (E_RNA) where: Base-Base interactions energy: -264.390 where: short stacking energy: -124.164 Base-Backbone interact. energy: -0.577 local terms energy: -125.093643 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -36.865 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -379.001254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.001254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.356499 (E_RNA) where: Base-Base interactions energy: -242.994 where: short stacking energy: -121.620 Base-Backbone interact. energy: -0.374 local terms energy: -135.987695 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -348.249002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.249002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.514137 (E_RNA) where: Base-Base interactions energy: -230.987 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.341 local terms energy: -117.186888 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -322.116751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.116751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.259102 (E_RNA) where: Base-Base interactions energy: -212.559 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.218 local terms energy: -109.482844 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -31.201 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -330.079882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.079882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.453245 (E_RNA) where: Base-Base interactions energy: -230.398 where: short stacking energy: -101.041 Base-Backbone interact. energy: -0.076 local terms energy: -99.978776 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -313.217640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.217640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.260980 (E_RNA) where: Base-Base interactions energy: -203.654 where: short stacking energy: -92.950 Base-Backbone interact. energy: -0.009 local terms energy: -109.598174 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -28.001 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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -272.303901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.303901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.399610 (E_RNA) where: Base-Base interactions energy: -187.553 where: short stacking energy: -100.283 Base-Backbone interact. energy: -0.766 local terms energy: -84.081160 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -20.929 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: 315 Temperature: 1.350000 Total energy: -266.147984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.147984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.571202 (E_RNA) where: Base-Base interactions energy: -169.384 where: short stacking energy: -81.578 Base-Backbone interact. energy: 1.135 local terms energy: -98.321827 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -408.454816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.454816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.525899 (E_RNA) where: Base-Base interactions energy: -275.329 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.102 local terms energy: -133.095286 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -37.985 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: 316 Temperature: 0.950000 Total energy: -398.729112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.729112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.773326 (E_RNA) where: Base-Base interactions energy: -272.016 where: short stacking energy: -135.696 Base-Backbone interact. energy: 1.209 local terms energy: -127.967041 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -38.314 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -393.682278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.682278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.911862 (E_RNA) where: Base-Base interactions energy: -259.160 where: short stacking energy: -131.244 Base-Backbone interact. energy: -0.313 local terms energy: -134.438298 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -383.274636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.274636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.356585 (E_RNA) where: Base-Base interactions energy: -260.262 where: short stacking energy: -113.974 Base-Backbone interact. energy: -0.349 local terms energy: -122.744692 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -378.408456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.408456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.679995 (E_RNA) where: Base-Base interactions energy: -257.795 where: short stacking energy: -117.327 Base-Backbone interact. energy: -0.707 local terms energy: -120.177750 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -357.960271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.960271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.058363 (E_RNA) where: Base-Base interactions energy: -248.519 where: short stacking energy: -110.613 Base-Backbone interact. energy: -0.017 local terms energy: -109.522758 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -353.188966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.188966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.305906 (E_RNA) where: Base-Base interactions energy: -232.636 where: short stacking energy: -106.789 Base-Backbone interact. energy: -0.787 local terms energy: -119.882729 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -30.335 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -307.971461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.971461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.155769 (E_RNA) where: Base-Base interactions energy: -205.671 where: short stacking energy: -93.294 Base-Backbone interact. energy: -0.655 local terms energy: -101.829989 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -306.476840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.476840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.583496 (E_RNA) where: Base-Base interactions energy: -196.604 where: short stacking energy: -96.435 Base-Backbone interact. energy: 0.079 local terms energy: -110.058358 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -30.200 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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -264.601025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.601025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.956466 (E_RNA) where: Base-Base interactions energy: -170.948 where: short stacking energy: -91.700 Base-Backbone interact. energy: -0.263 local terms energy: -93.745359 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -20.136 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: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -407.497802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.497802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.763908 (E_RNA) where: Base-Base interactions energy: -281.806 where: short stacking energy: -135.672 Base-Backbone interact. energy: 0.356 local terms energy: -126.313715 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -395.288559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.288559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.352472 (E_RNA) where: Base-Base interactions energy: -266.478 where: short stacking energy: -127.810 Base-Backbone interact. energy: -0.796 local terms energy: -128.078271 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -395.416811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.416811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.447492 (E_RNA) where: Base-Base interactions energy: -269.060 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.827 local terms energy: -125.560090 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -392.441097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.441097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.731499 (E_RNA) where: Base-Base interactions energy: -264.583 where: short stacking energy: -127.068 Base-Backbone interact. energy: -1.550 local terms energy: -126.598221 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -377.711049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.711049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.786483 (E_RNA) where: Base-Base interactions energy: -256.289 where: short stacking energy: -123.596 Base-Backbone interact. energy: -0.009 local terms energy: -121.487936 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -341.874764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.874764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.920559 (E_RNA) where: Base-Base interactions energy: -228.648 where: short stacking energy: -110.184 Base-Backbone interact. energy: -0.566 local terms energy: -112.706168 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -34.434 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: 317 Temperature: 1.200000 Total energy: -329.725726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.725726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.788899 (E_RNA) where: Base-Base interactions energy: -224.752 where: short stacking energy: -102.931 Base-Backbone interact. energy: 1.885 local terms energy: -106.922389 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -300.855970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.855970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.855970 (E_RNA) where: Base-Base interactions energy: -206.286 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.617 local terms energy: -93.953733 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -22.605 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -304.361801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.361801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.767382 (E_RNA) where: Base-Base interactions energy: -199.236 where: short stacking energy: -96.207 Base-Backbone interact. energy: -1.715 local terms energy: -103.817090 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -288.331603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.331603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.498393 (E_RNA) where: Base-Base interactions energy: -196.237 where: short stacking energy: -90.660 Base-Backbone interact. energy: 1.022 local terms energy: -93.283686 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -407.790715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.790715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.887969 (E_RNA) where: Base-Base interactions energy: -279.947 where: short stacking energy: -129.230 Base-Backbone interact. energy: -1.476 local terms energy: -126.464388 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -34.398 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: 318 Temperature: 0.950000 Total energy: -389.798635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.798635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.807981 (E_RNA) where: Base-Base interactions energy: -268.482 where: short stacking energy: -128.370 Base-Backbone interact. energy: -0.622 local terms energy: -120.704835 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -392.422220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.485228 (E_RNA) where: Base-Base interactions energy: -267.806 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.184 local terms energy: -124.494899 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -37.613 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: 318 Temperature: 1.050000 Total energy: -382.633967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.633967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.958271 (E_RNA) where: Base-Base interactions energy: -265.306 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.852 local terms energy: -116.800338 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -343.378442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.378442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.529699 (E_RNA) where: Base-Base interactions energy: -230.545 where: short stacking energy: -106.779 Base-Backbone interact. energy: 1.449 local terms energy: -114.433964 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -29.069 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -355.737997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.737997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.044896 (E_RNA) where: Base-Base interactions energy: -234.107 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.272 local terms energy: -121.666214 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -30.797 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -327.989205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.989205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.137513 (E_RNA) where: Base-Base interactions energy: -219.062 where: short stacking energy: -105.755 Base-Backbone interact. energy: -0.075 local terms energy: -109.001234 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -29.787 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -293.944379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.944379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.944379 (E_RNA) where: Base-Base interactions energy: -195.160 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.166 local terms energy: -98.618878 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -20.219 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: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -304.635180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.635180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.864209 (E_RNA) where: Base-Base interactions energy: -205.268 where: short stacking energy: -94.883 Base-Backbone interact. energy: -0.167 local terms energy: -99.429184 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -288.855286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.855286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.119088 (E_RNA) where: Base-Base interactions energy: -196.630 where: short stacking energy: -97.506 Base-Backbone interact. energy: -0.256 local terms energy: -93.232091 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 1.264 (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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -404.518355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.518355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.573031 (E_RNA) where: Base-Base interactions energy: -267.569 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.431 local terms energy: -136.572504 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -40.546 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: 319 Temperature: 0.950000 Total energy: -399.514311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.514311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.722946 (E_RNA) where: Base-Base interactions energy: -272.227 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.851 local terms energy: -126.644729 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -397.442491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.442491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.615612 (E_RNA) where: Base-Base interactions energy: -263.713 where: short stacking energy: -122.946 Base-Backbone interact. energy: -1.255 local terms energy: -132.647355 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -35.170 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -373.660878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.660878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.036171 (E_RNA) where: Base-Base interactions energy: -250.006 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.041 local terms energy: -123.989219 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -35.157 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -346.586574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.586574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.047570 (E_RNA) where: Base-Base interactions energy: -242.365 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.460 local terms energy: -104.222907 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -324.443386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.443386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.612509 (E_RNA) where: Base-Base interactions energy: -210.156 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.517 local terms energy: -113.939813 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -30.969 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: 319 Temperature: 1.200000 Total energy: -334.860378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.860378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.966518 (E_RNA) where: Base-Base interactions energy: -225.842 where: short stacking energy: -99.636 Base-Backbone interact. energy: -0.217 local terms energy: -108.907619 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -27.308 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: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -315.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.905811 (E_RNA) where: Base-Base interactions energy: -216.277 where: short stacking energy: -104.803 Base-Backbone interact. energy: -1.031 local terms energy: -98.598476 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -277.603851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.603851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.739675 (E_RNA) where: Base-Base interactions energy: -187.426 where: short stacking energy: -90.222 Base-Backbone interact. energy: -0.319 local terms energy: -89.994004 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -273.938477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.938477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.131401 (E_RNA) where: Base-Base interactions energy: -180.781 where: short stacking energy: -82.852 Base-Backbone interact. energy: -0.339 local terms energy: -93.011991 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -19.889 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: 320 Temperature: 0.900000 Total energy: -400.921910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.921910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.961566 (E_RNA) where: Base-Base interactions energy: -275.818 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.620 local terms energy: -124.523008 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -33.456 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: 320 Temperature: 0.950000 Total energy: -407.692171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.692171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.716469 (E_RNA) where: Base-Base interactions energy: -272.119 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.726 local terms energy: -134.872210 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -40.162 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: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -391.580497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.580497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.712421 (E_RNA) where: Base-Base interactions energy: -260.359 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.408 local terms energy: -130.945342 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -36.459 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: 320 Temperature: 1.050000 Total energy: -365.413639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.413639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.658052 (E_RNA) where: Base-Base interactions energy: -241.678 where: short stacking energy: -117.588 Base-Backbone interact. energy: -0.026 local terms energy: -123.954104 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -377.106286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.106286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.284731 (E_RNA) where: Base-Base interactions energy: -265.819 where: short stacking energy: -122.654 Base-Backbone interact. energy: 0.685 local terms energy: -112.150578 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -34.745 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -302.909595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.909595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.974073 (E_RNA) where: Base-Base interactions energy: -194.907 where: short stacking energy: -89.380 Base-Backbone interact. energy: -1.086 local terms energy: -106.981048 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -305.824001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.824001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.073690 (E_RNA) where: Base-Base interactions energy: -201.297 where: short stacking energy: -92.227 Base-Backbone interact. energy: -0.254 local terms energy: -104.523568 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -25.578 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -309.453874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.453874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.564419 (E_RNA) where: Base-Base interactions energy: -206.598 where: short stacking energy: -89.648 Base-Backbone interact. energy: -1.404 local terms energy: -101.562661 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -23.036 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: 320 Temperature: 1.300000 Total energy: -256.163097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.163097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.227700 (E_RNA) where: Base-Base interactions energy: -164.215 where: short stacking energy: -66.288 Base-Backbone interact. energy: -1.415 local terms energy: -90.597677 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -20.677 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -272.809298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.809298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.935342 (E_RNA) where: Base-Base interactions energy: -185.613 where: short stacking energy: -78.996 Base-Backbone interact. energy: -0.109 local terms energy: -87.214031 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -10.543 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -17.649 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: 321 Temperature: 0.900000 Total energy: -409.857061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.857061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.916026 (E_RNA) where: Base-Base interactions energy: -280.300 where: short stacking energy: -119.802 Base-Backbone interact. energy: -2.351 local terms energy: -127.265157 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -391.361598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.361598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.363883 (E_RNA) where: Base-Base interactions energy: -265.813 where: short stacking energy: -129.485 Base-Backbone interact. energy: -0.109 local terms energy: -125.441418 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -37.279 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: 321 Temperature: 1.000000 Total energy: -395.113974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.113974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.150915 (E_RNA) where: Base-Base interactions energy: -266.972 where: short stacking energy: -126.634 Base-Backbone interact. energy: -0.307 local terms energy: -127.872315 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -37.476 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: 321 Temperature: 1.050000 Total energy: -390.249499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.262078 (E_RNA) where: Base-Base interactions energy: -267.649 where: short stacking energy: -132.804 Base-Backbone interact. energy: -0.255 local terms energy: -122.358526 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -39.502 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: 321 Temperature: 1.100000 Total energy: -372.895062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.895062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.975571 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -123.916 Base-Backbone interact. energy: -1.173 local terms energy: -118.365825 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -350.448837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.448837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.504659 (E_RNA) where: Base-Base interactions energy: -237.086 where: short stacking energy: -115.355 Base-Backbone interact. energy: -0.312 local terms energy: -113.106876 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -30.523 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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -281.507743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.507743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.664691 (E_RNA) where: Base-Base interactions energy: -173.472 where: short stacking energy: -82.262 Base-Backbone interact. energy: -1.709 local terms energy: -106.483803 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -20.015 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -336.717980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.717980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.736130 (E_RNA) where: Base-Base interactions energy: -236.341 where: short stacking energy: -114.353 Base-Backbone interact. energy: -0.487 local terms energy: -99.907961 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -31.448 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -270.769468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.769468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.102472 (E_RNA) where: Base-Base interactions energy: -184.164 where: short stacking energy: -93.008 Base-Backbone interact. energy: -0.168 local terms energy: -86.770168 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -265.834565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.834565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.881709 (E_RNA) where: Base-Base interactions energy: -172.176 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.091 local terms energy: -93.614889 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -15.145 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: 322 Temperature: 0.900000 Total energy: -410.203684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.203684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.221423 (E_RNA) where: Base-Base interactions energy: -276.253 where: short stacking energy: -130.837 Base-Backbone interact. energy: -0.649 local terms energy: -133.319567 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -40.768 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -396.674937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.674937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.864563 (E_RNA) where: Base-Base interactions energy: -267.920 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.720 local terms energy: -128.224821 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -386.417949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.417949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.467017 (E_RNA) where: Base-Base interactions energy: -258.172 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.852 local terms energy: -127.442847 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -381.935195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.935195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.213631 (E_RNA) where: Base-Base interactions energy: -257.528 where: short stacking energy: -126.549 Base-Backbone interact. energy: -0.058 local terms energy: -124.628095 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -37.695 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -368.430325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.430325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.430325 (E_RNA) where: Base-Base interactions energy: -244.798 where: short stacking energy: -111.085 Base-Backbone interact. energy: -0.073 local terms energy: -123.558962 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -334.226775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.345458 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.223 local terms energy: -104.983519 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -321.122547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.122547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.341239 (E_RNA) where: Base-Base interactions energy: -214.722 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.180 local terms energy: -106.438981 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -26.741 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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -283.008998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.008998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.053032 (E_RNA) where: Base-Base interactions energy: -193.018 where: short stacking energy: -82.222 Base-Backbone interact. energy: -3.048 local terms energy: -86.986666 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -17.165 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -274.608996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.608996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.617830 (E_RNA) where: Base-Base interactions energy: -181.027 where: short stacking energy: -86.396 Base-Backbone interact. energy: 0.583 local terms energy: -94.173688 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -291.316236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.316236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.374027 (E_RNA) where: Base-Base interactions energy: -200.428 where: short stacking energy: -92.841 Base-Backbone interact. energy: 2.012 local terms energy: -92.957546 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -22.827 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -406.459850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.459850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.462204 (E_RNA) where: Base-Base interactions energy: -268.340 where: short stacking energy: -129.193 Base-Backbone interact. energy: -0.455 local terms energy: -137.667149 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -40.941 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -397.298541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.298541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.303536 (E_RNA) where: Base-Base interactions energy: -266.078 where: short stacking energy: -128.667 Base-Backbone interact. energy: 0.697 local terms energy: -131.923009 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -386.238767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.238767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.301050 (E_RNA) where: Base-Base interactions energy: -266.131 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.669 local terms energy: -119.501782 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -37.963 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -383.730622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.730622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.859576 (E_RNA) where: Base-Base interactions energy: -251.269 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.399 local terms energy: -132.191218 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -383.658589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.658589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729398 (E_RNA) where: Base-Base interactions energy: -255.551 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.723 local terms energy: -127.455007 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -37.187 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -352.945145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.945145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.073791 (E_RNA) where: Base-Base interactions energy: -246.740 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.009 local terms energy: -106.324897 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -334.892622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.892622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.051210 (E_RNA) where: Base-Base interactions energy: -227.523 where: short stacking energy: -102.193 Base-Backbone interact. energy: -0.244 local terms energy: -107.283649 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -27.920 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -296.649743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.649743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.772965 (E_RNA) where: Base-Base interactions energy: -191.460 where: short stacking energy: -99.023 Base-Backbone interact. energy: -0.135 local terms energy: -105.177984 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -299.253921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.253921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.322888 (E_RNA) where: Base-Base interactions energy: -196.509 where: short stacking energy: -91.512 Base-Backbone interact. energy: -0.932 local terms energy: -101.882351 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -24.283 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -271.749059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.749059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.209159 (E_RNA) where: Base-Base interactions energy: -173.323 where: short stacking energy: -88.934 Base-Backbone interact. energy: -1.331 local terms energy: -97.555187 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -415.274167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.274167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.292943 (E_RNA) where: Base-Base interactions energy: -280.776 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.659 local terms energy: -133.857788 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -399.953398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.953398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.238783 (E_RNA) where: Base-Base interactions energy: -266.599 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.001 local terms energy: -133.638116 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -388.429691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.429691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.475919 (E_RNA) where: Base-Base interactions energy: -264.973 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.085 local terms energy: -123.417699 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -356.182872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.182872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.214976 (E_RNA) where: Base-Base interactions energy: -247.101 where: short stacking energy: -119.525 Base-Backbone interact. energy: -0.093 local terms energy: -109.020586 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -32.087 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: 324 Temperature: 1.100000 Total energy: -364.158516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.158516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.242284 (E_RNA) where: Base-Base interactions energy: -250.978 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.206 local terms energy: -113.057784 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -31.095 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -368.184309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.184309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.201588 (E_RNA) where: Base-Base interactions energy: -245.028 where: short stacking energy: -131.416 Base-Backbone interact. energy: -0.167 local terms energy: -123.006592 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -38.106 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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -319.530391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.530391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.565838 (E_RNA) where: Base-Base interactions energy: -212.442 where: short stacking energy: -93.933 Base-Backbone interact. energy: -1.180 local terms energy: -105.943931 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -282.902095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.902095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.984325 (E_RNA) where: Base-Base interactions energy: -181.234 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.365 local terms energy: -101.384891 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -21.327 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -304.678267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.678267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.924465 (E_RNA) where: Base-Base interactions energy: -211.439 where: short stacking energy: -100.433 Base-Backbone interact. energy: -0.504 local terms energy: -92.981065 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -265.991752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.991752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.136777 (E_RNA) where: Base-Base interactions energy: -170.721 where: short stacking energy: -90.140 Base-Backbone interact. energy: -2.141 local terms energy: -93.274961 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -18.352 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: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -401.409587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.409587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.417936 (E_RNA) where: Base-Base interactions energy: -278.217 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.294 local terms energy: -122.906392 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -37.040 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: 325 Temperature: 0.950000 Total energy: -392.255918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.255918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.275747 (E_RNA) where: Base-Base interactions energy: -277.126 where: short stacking energy: -125.938 Base-Backbone interact. energy: 0.554 local terms energy: -115.703879 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -393.155899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.155899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.187956 (E_RNA) where: Base-Base interactions energy: -272.061 where: short stacking energy: -129.952 Base-Backbone interact. energy: -0.179 local terms energy: -120.947586 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -355.974001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.974001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.974001 (E_RNA) where: Base-Base interactions energy: -244.519 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.039 local terms energy: -111.416629 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: -0.000 (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: 325 Temperature: 1.100000 Total energy: -383.486625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.486625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.530735 (E_RNA) where: Base-Base interactions energy: -266.139 where: short stacking energy: -134.700 Base-Backbone interact. energy: -1.342 local terms energy: -116.049144 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -34.714 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -330.732115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.732115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.052619 (E_RNA) where: Base-Base interactions energy: -224.872 where: short stacking energy: -110.688 Base-Backbone interact. energy: -0.622 local terms energy: -106.558885 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -314.784081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.784081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.218451 (E_RNA) where: Base-Base interactions energy: -205.730 where: short stacking energy: -90.458 Base-Backbone interact. energy: -0.629 local terms energy: -108.858686 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -295.302029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.302029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.486949 (E_RNA) where: Base-Base interactions energy: -191.072 where: short stacking energy: -80.474 Base-Backbone interact. energy: -0.004 local terms energy: -104.410724 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -288.638911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.638911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.723520 (E_RNA) where: Base-Base interactions energy: -188.645 where: short stacking energy: -80.965 Base-Backbone interact. energy: -0.758 local terms energy: -99.320116 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -14.517 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: 325 Temperature: 1.350000 Total energy: -255.284683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.284683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.559252 (E_RNA) where: Base-Base interactions energy: -163.861 where: short stacking energy: -73.502 Base-Backbone interact. energy: -0.529 local terms energy: -91.169187 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -14.940 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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -413.365549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.365549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.365549 (E_RNA) where: Base-Base interactions energy: -274.485 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.477 local terms energy: -138.403254 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 0.950000 Total energy: -395.307801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.307801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.398393 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -123.109 Base-Backbone interact. energy: 0.345 local terms energy: -138.578235 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -379.345791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.345791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.379391 (E_RNA) where: Base-Base interactions energy: -259.267 where: short stacking energy: -118.317 Base-Backbone interact. energy: -0.567 local terms energy: -119.545373 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -33.092 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: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -354.079944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.079944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.395860 (E_RNA) where: Base-Base interactions energy: -234.894 where: short stacking energy: -110.319 Base-Backbone interact. energy: 0.529 local terms energy: -120.031155 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -370.591025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.591025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.632155 (E_RNA) where: Base-Base interactions energy: -255.653 where: short stacking energy: -121.588 Base-Backbone interact. energy: -0.489 local terms energy: -114.489782 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -293.983623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.983623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.029844 (E_RNA) where: Base-Base interactions energy: -186.375 where: short stacking energy: -94.615 Base-Backbone interact. energy: -0.132 local terms energy: -107.522833 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -24.519 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: 326 Temperature: 1.200000 Total energy: -296.863991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.863991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.042893 (E_RNA) where: Base-Base interactions energy: -191.375 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.179 local terms energy: -105.488179 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -20.967 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: 326 Temperature: 1.250000 Total energy: -313.022287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.022287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.170192 (E_RNA) where: Base-Base interactions energy: -217.567 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.133 local terms energy: -95.470100 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -27.671 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: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -268.455379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.455379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.620127 (E_RNA) where: Base-Base interactions energy: -176.084 where: short stacking energy: -79.770 Base-Backbone interact. energy: -0.064 local terms energy: -92.471772 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -12.107 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: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -285.277306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.277306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.709125 (E_RNA) where: Base-Base interactions energy: -185.874 where: short stacking energy: -80.696 Base-Backbone interact. energy: -0.436 local terms energy: -99.398759 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -406.250962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.250962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.250962 (E_RNA) where: Base-Base interactions energy: -269.204 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.579 local terms energy: -136.467451 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.239 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: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -404.428930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.428930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.495103 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.493 local terms energy: -132.886906 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -397.490382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.490382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.490382 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.224 local terms energy: -135.659626 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -344.160278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.160278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.204412 (E_RNA) where: Base-Base interactions energy: -228.218 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.223 local terms energy: -115.763125 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -31.940 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: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -322.316745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.316745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.316745 (E_RNA) where: Base-Base interactions energy: -218.967 where: short stacking energy: -104.787 Base-Backbone interact. energy: -0.265 local terms energy: -103.084963 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -20.821 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -288.706462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.706462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.822878 (E_RNA) where: Base-Base interactions energy: -186.072 where: short stacking energy: -98.186 Base-Backbone interact. energy: -0.090 local terms energy: -102.660137 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -305.163453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.163453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.298872 (E_RNA) where: Base-Base interactions energy: -197.836 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.229 local terms energy: -107.233709 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -319.649371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.649371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.789044 (E_RNA) where: Base-Base interactions energy: -214.643 where: short stacking energy: -94.792 Base-Backbone interact. energy: 0.569 local terms energy: -105.715430 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -288.979425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.979425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.056250 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -87.898 Base-Backbone interact. energy: -0.097 local terms energy: -95.684635 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -265.040724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.040724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.144171 (E_RNA) where: Base-Base interactions energy: -183.965 where: short stacking energy: -91.832 Base-Backbone interact. energy: -0.600 local terms energy: -80.578862 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -19.756 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: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -412.671861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.671861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.671861 (E_RNA) where: Base-Base interactions energy: -282.230 where: short stacking energy: -139.741 Base-Backbone interact. energy: 0.058 local terms energy: -130.499558 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -395.203842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.203842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.589071 (E_RNA) where: Base-Base interactions energy: -258.346 where: short stacking energy: -128.267 Base-Backbone interact. energy: -0.013 local terms energy: -137.229745 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -384.138053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.138053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.156279 (E_RNA) where: Base-Base interactions energy: -262.484 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.047 local terms energy: -121.625176 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -367.146360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.146360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.174989 (E_RNA) where: Base-Base interactions energy: -245.624 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.003 local terms energy: -121.548194 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -327.002205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.002205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.015498 (E_RNA) where: Base-Base interactions energy: -211.684 where: short stacking energy: -97.882 Base-Backbone interact. energy: -0.340 local terms energy: -114.991482 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -22.717 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -319.722298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.722298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.852105 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -105.195 Base-Backbone interact. energy: -0.115 local terms energy: -95.419370 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -29.954 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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -318.027810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.027810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.112744 (E_RNA) where: Base-Base interactions energy: -205.831 where: short stacking energy: -95.488 Base-Backbone interact. energy: -0.240 local terms energy: -112.041234 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -24.472 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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -292.830135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.830135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.861141 (E_RNA) where: Base-Base interactions energy: -190.278 where: short stacking energy: -91.513 Base-Backbone interact. energy: 1.770 local terms energy: -104.353363 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -27.690 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -278.662116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.662116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.119580 (E_RNA) where: Base-Base interactions energy: -182.391 where: short stacking energy: -81.125 Base-Backbone interact. energy: -0.839 local terms energy: -95.890329 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -266.516683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.516683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.626509 (E_RNA) where: Base-Base interactions energy: -178.947 where: short stacking energy: -89.671 Base-Backbone interact. energy: -1.364 local terms energy: -86.314897 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -20.585 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -399.685463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.685463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.826300 (E_RNA) where: Base-Base interactions energy: -267.364 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.796 local terms energy: -131.666657 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -37.984 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: 329 Temperature: 0.950000 Total energy: -400.083630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.083630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.083630 (E_RNA) where: Base-Base interactions energy: -266.761 where: short stacking energy: -128.969 Base-Backbone interact. energy: -1.507 local terms energy: -131.815329 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -36.721 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -375.742726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.742726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.865757 (E_RNA) where: Base-Base interactions energy: -249.821 where: short stacking energy: -120.380 Base-Backbone interact. energy: 0.080 local terms energy: -126.124340 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -36.941 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -378.845002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.845002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.262418 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -125.072 Base-Backbone interact. energy: -0.137 local terms energy: -114.591423 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -342.204593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.204593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.250335 (E_RNA) where: Base-Base interactions energy: -220.451 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.211 local terms energy: -121.588335 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -28.027 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: 329 Temperature: 1.150000 Total energy: -327.536717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.536717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.659192 (E_RNA) where: Base-Base interactions energy: -218.128 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.001 local terms energy: -109.529573 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -31.091 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -304.766962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.766962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.797339 (E_RNA) where: Base-Base interactions energy: -202.894 where: short stacking energy: -91.948 Base-Backbone interact. energy: -0.050 local terms energy: -101.852798 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -21.295 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: 329 Temperature: 1.250000 Total energy: -304.434527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.434527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.636191 (E_RNA) where: Base-Base interactions energy: -210.160 where: short stacking energy: -108.096 Base-Backbone interact. energy: -0.176 local terms energy: -94.300276 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -22.161 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -306.597535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.597535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.609059 (E_RNA) where: Base-Base interactions energy: -207.989 where: short stacking energy: -95.702 Base-Backbone interact. energy: -0.289 local terms energy: -98.331715 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -25.040 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -253.830803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.830803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.269053 (E_RNA) where: Base-Base interactions energy: -157.372 where: short stacking energy: -73.128 Base-Backbone interact. energy: 1.334 local terms energy: -98.230690 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -405.911165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.911165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.999630 (E_RNA) where: Base-Base interactions energy: -273.994 where: short stacking energy: -132.075 Base-Backbone interact. energy: -0.293 local terms energy: -131.712970 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -38.154 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: 330 Temperature: 0.950000 Total energy: -395.215431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.215431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.461747 (E_RNA) where: Base-Base interactions energy: -260.980 where: short stacking energy: -123.493 Base-Backbone interact. energy: -0.033 local terms energy: -134.448246 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -377.583988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.583988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.588221 (E_RNA) where: Base-Base interactions energy: -248.876 where: short stacking energy: -124.779 Base-Backbone interact. energy: -0.310 local terms energy: -128.401765 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -351.578707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.578707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.578707 (E_RNA) where: Base-Base interactions energy: -235.978 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.345 local terms energy: -115.255924 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: -0.000 (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: 330 Temperature: 1.100000 Total energy: -348.877860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.877860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.890938 (E_RNA) where: Base-Base interactions energy: -225.328 where: short stacking energy: -93.593 Base-Backbone interact. energy: -0.122 local terms energy: -123.441044 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -29.571 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: 330 Temperature: 1.150000 Total energy: -347.536155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.536155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.643622 (E_RNA) where: Base-Base interactions energy: -242.666 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.287 local terms energy: -104.690996 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -37.926 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -346.415539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.415539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.493056 (E_RNA) where: Base-Base interactions energy: -237.081 where: short stacking energy: -121.939 Base-Backbone interact. energy: -0.006 local terms energy: -109.406368 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -30.623 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -298.785565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.785565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.061178 (E_RNA) where: Base-Base interactions energy: -199.592 where: short stacking energy: -95.329 Base-Backbone interact. energy: -0.037 local terms energy: -99.432665 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -23.337 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -298.568867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.568867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.623953 (E_RNA) where: Base-Base interactions energy: -192.450 where: short stacking energy: -91.837 Base-Backbone interact. energy: -0.841 local terms energy: -105.332991 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -290.711535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.711535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.711535 (E_RNA) where: Base-Base interactions energy: -203.483 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.587 local terms energy: -86.641788 where: bonds (distance) C4'-P energy: -6.896 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -404.861287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.861287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.888209 (E_RNA) where: Base-Base interactions energy: -271.428 where: short stacking energy: -130.847 Base-Backbone interact. energy: -0.334 local terms energy: -133.125851 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -403.824293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.824293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.845892 (E_RNA) where: Base-Base interactions energy: -271.479 where: short stacking energy: -126.071 Base-Backbone interact. energy: -0.265 local terms energy: -132.102171 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -39.582 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: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -365.522425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.522425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.625859 (E_RNA) where: Base-Base interactions energy: -248.180 where: short stacking energy: -118.679 Base-Backbone interact. energy: -0.140 local terms energy: -117.305210 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -29.172 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -371.146499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.146499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.221583 (E_RNA) where: Base-Base interactions energy: -251.714 where: short stacking energy: -112.321 Base-Backbone interact. energy: -1.381 local terms energy: -118.126309 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -35.500 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -373.018665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.018665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.049705 (E_RNA) where: Base-Base interactions energy: -248.694 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.633 local terms energy: -123.722158 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -305.071158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.071158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.113748 (E_RNA) where: Base-Base interactions energy: -194.995 where: short stacking energy: -107.293 Base-Backbone interact. energy: 0.885 local terms energy: -111.003641 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -29.430 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -318.719293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.719293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.845955 (E_RNA) where: Base-Base interactions energy: -210.962 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.181 local terms energy: -107.702043 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -308.619195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.619195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.108927 (E_RNA) where: Base-Base interactions energy: -210.276 where: short stacking energy: -107.024 Base-Backbone interact. energy: -0.115 local terms energy: -98.717621 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -31.771 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: 331 Temperature: 1.300000 Total energy: -267.594070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.594070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.888959 (E_RNA) where: Base-Base interactions energy: -173.589 where: short stacking energy: -82.036 Base-Backbone interact. energy: -0.633 local terms energy: -93.667161 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -20.391 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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -299.451017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.451017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.675997 (E_RNA) where: Base-Base interactions energy: -210.087 where: short stacking energy: -105.817 Base-Backbone interact. energy: -0.152 local terms energy: -89.436388 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -24.443 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -405.231668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.231668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.231668 (E_RNA) where: Base-Base interactions energy: -273.373 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.001 local terms energy: -131.857161 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 0.950000 Total energy: -398.171533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.171533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.407512 (E_RNA) where: Base-Base interactions energy: -266.426 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.773 local terms energy: -131.208944 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -387.586844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.586844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.680029 (E_RNA) where: Base-Base interactions energy: -254.556 where: short stacking energy: -117.284 Base-Backbone interact. energy: -0.150 local terms energy: -132.974371 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -370.728654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.728654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.960269 (E_RNA) where: Base-Base interactions energy: -250.108 where: short stacking energy: -123.938 Base-Backbone interact. energy: -0.302 local terms energy: -120.550199 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -357.556609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.556609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.570024 (E_RNA) where: Base-Base interactions energy: -244.809 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.002 local terms energy: -112.759402 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -304.336773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.336773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.388020 (E_RNA) where: Base-Base interactions energy: -190.191 where: short stacking energy: -86.610 Base-Backbone interact. energy: -0.216 local terms energy: -113.980977 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -23.369 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: 332 Temperature: 1.200000 Total energy: -335.947445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.947445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.968612 (E_RNA) where: Base-Base interactions energy: -234.290 where: short stacking energy: -107.000 Base-Backbone interact. energy: -0.392 local terms energy: -101.285813 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -27.505 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -271.525748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.525748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.531689 (E_RNA) where: Base-Base interactions energy: -168.010 where: short stacking energy: -75.555 Base-Backbone interact. energy: -0.471 local terms energy: -103.050773 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -313.076013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.076013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.256187 (E_RNA) where: Base-Base interactions energy: -198.069 where: short stacking energy: -91.714 Base-Backbone interact. energy: -1.766 local terms energy: -113.421914 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -23.915 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -257.178700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.178700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.295726 (E_RNA) where: Base-Base interactions energy: -157.489 where: short stacking energy: -80.494 Base-Backbone interact. energy: 3.147 local terms energy: -102.953068 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -18.827 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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -403.250277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.250277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.312066 (E_RNA) where: Base-Base interactions energy: -271.317 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.000 local terms energy: -131.994254 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -40.445 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -396.362942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.362942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.469850 (E_RNA) where: Base-Base interactions energy: -261.178 where: short stacking energy: -113.219 Base-Backbone interact. energy: -0.716 local terms energy: -134.576183 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -386.791025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.791025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.842175 (E_RNA) where: Base-Base interactions energy: -267.733 where: short stacking energy: -116.936 Base-Backbone interact. energy: -1.096 local terms energy: -118.012999 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -358.165339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.165339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.165339 (E_RNA) where: Base-Base interactions energy: -241.430 where: short stacking energy: -111.697 Base-Backbone interact. energy: -0.528 local terms energy: -116.207199 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -19.944 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: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -375.060798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.060798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.220422 (E_RNA) where: Base-Base interactions energy: -251.846 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.132 local terms energy: -123.241759 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -35.032 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: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -350.197103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.197103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.204843 (E_RNA) where: Base-Base interactions energy: -225.068 where: short stacking energy: -96.851 Base-Backbone interact. energy: -0.820 local terms energy: -124.316262 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -28.586 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: 333 Temperature: 1.200000 Total energy: -324.967930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.967930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.099386 (E_RNA) where: Base-Base interactions energy: -223.352 where: short stacking energy: -103.322 Base-Backbone interact. energy: -0.056 local terms energy: -101.691387 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -321.767472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.767472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.932648 (E_RNA) where: Base-Base interactions energy: -216.859 where: short stacking energy: -103.806 Base-Backbone interact. energy: -0.128 local terms energy: -104.945844 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -289.792639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.792639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.810839 (E_RNA) where: Base-Base interactions energy: -192.777 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.032 local terms energy: -97.001625 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -20.038 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: 333 Temperature: 1.350000 Total energy: -259.094044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.094044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.172518 (E_RNA) where: Base-Base interactions energy: -162.380 where: short stacking energy: -81.348 Base-Backbone interact. energy: -0.350 local terms energy: -96.442228 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -20.500 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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -404.933631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.933631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.976736 (E_RNA) where: Base-Base interactions energy: -268.893 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.357 local terms energy: -135.726825 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -395.387130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.387130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.642883 (E_RNA) where: Base-Base interactions energy: -267.093 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.098 local terms energy: -128.452066 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -37.347 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: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -386.630712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.630712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.977557 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.004 local terms energy: -135.382588 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -354.343490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.343490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.579225 (E_RNA) where: Base-Base interactions energy: -231.739 where: short stacking energy: -107.289 Base-Backbone interact. energy: -1.156 local terms energy: -121.684412 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -364.502454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.502454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.506426 (E_RNA) where: Base-Base interactions energy: -243.179 where: short stacking energy: -117.478 Base-Backbone interact. energy: -0.381 local terms energy: -120.945623 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -34.117 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: 334 Temperature: 1.150000 Total energy: -368.819634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.819634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.916634 (E_RNA) where: Base-Base interactions energy: -246.670 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.620 local terms energy: -121.626791 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -331.850089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.850089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.866331 (E_RNA) where: Base-Base interactions energy: -222.866 where: short stacking energy: -102.646 Base-Backbone interact. energy: -0.660 local terms energy: -108.339664 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -28.622 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -313.339393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.339393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.421938 (E_RNA) where: Base-Base interactions energy: -206.459 where: short stacking energy: -101.079 Base-Backbone interact. energy: 0.271 local terms energy: -107.233768 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -259.133671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.133671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.465605 (E_RNA) where: Base-Base interactions energy: -167.486 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.841 local terms energy: -91.138732 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -17.534 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -286.099653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.099653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.217419 (E_RNA) where: Base-Base interactions energy: -194.996 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.424 local terms energy: -90.797982 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -18.773 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: 335 Temperature: 0.900000 Total energy: -407.035915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.035915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.219851 (E_RNA) where: Base-Base interactions energy: -281.231 where: short stacking energy: -137.514 Base-Backbone interact. energy: -1.970 local terms energy: -124.018757 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -37.141 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: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -378.133350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.133350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.312018 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -120.568 Base-Backbone interact. energy: -0.563 local terms energy: -125.805970 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -37.789 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -399.206279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.206279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.240641 (E_RNA) where: Base-Base interactions energy: -269.923 where: short stacking energy: -129.799 Base-Backbone interact. energy: -0.242 local terms energy: -129.075734 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -37.152 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -377.358438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.358438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.670280 (E_RNA) where: Base-Base interactions energy: -260.855 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.543 local terms energy: -116.272118 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -361.009174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.009174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.106425 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -113.396 Base-Backbone interact. energy: -0.650 local terms energy: -119.764103 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -30.230 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -340.585027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.585027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.675679 (E_RNA) where: Base-Base interactions energy: -230.236 where: short stacking energy: -111.200 Base-Backbone interact. energy: -0.019 local terms energy: -110.420097 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -26.995 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -301.518002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.518002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.611906 (E_RNA) where: Base-Base interactions energy: -201.652 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.102 local terms energy: -99.857656 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -21.072 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: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -339.574745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.574745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.619309 (E_RNA) where: Base-Base interactions energy: -221.856 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.298 local terms energy: -117.464724 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -33.036 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: 335 Temperature: 1.300000 Total energy: -265.854839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.854839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.897396 (E_RNA) where: Base-Base interactions energy: -172.288 where: short stacking energy: -74.865 Base-Backbone interact. energy: -0.618 local terms energy: -92.991270 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -13.971 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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -252.486853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.486853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.566130 (E_RNA) where: Base-Base interactions energy: -160.171 where: short stacking energy: -81.893 Base-Backbone interact. energy: -0.060 local terms energy: -92.335900 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -11.888 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: 336 Temperature: 0.900000 Total energy: -404.019196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.019196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.130185 (E_RNA) where: Base-Base interactions energy: -268.920 where: short stacking energy: -129.571 Base-Backbone interact. energy: -0.570 local terms energy: -134.639457 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -405.190230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.190230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.221394 (E_RNA) where: Base-Base interactions energy: -270.108 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.771 local terms energy: -134.342459 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -387.532395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.532395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.617901 (E_RNA) where: Base-Base interactions energy: -256.918 where: short stacking energy: -128.798 Base-Backbone interact. energy: -0.338 local terms energy: -130.361732 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -355.337371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.337371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.410825 (E_RNA) where: Base-Base interactions energy: -238.411 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.227 local terms energy: -116.772949 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -352.068099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.068099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.071658 (E_RNA) where: Base-Base interactions energy: -241.495 where: short stacking energy: -117.758 Base-Backbone interact. energy: -2.360 local terms energy: -108.217229 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -32.024 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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -323.152451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.152451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.246768 (E_RNA) where: Base-Base interactions energy: -212.778 where: short stacking energy: -91.332 Base-Backbone interact. energy: -0.884 local terms energy: -109.584871 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -21.152 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -318.880202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.880202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.989928 (E_RNA) where: Base-Base interactions energy: -215.725 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.487 local terms energy: -102.777871 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -18.583 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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -309.832824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.832824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.048153 (E_RNA) where: Base-Base interactions energy: -207.239 where: short stacking energy: -105.376 Base-Backbone interact. energy: -0.752 local terms energy: -102.057040 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -273.138422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.138422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.342859 (E_RNA) where: Base-Base interactions energy: -180.586 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.303 local terms energy: -92.454124 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -20.996 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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -251.434917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.434917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.714998 (E_RNA) where: Base-Base interactions energy: -164.889 where: short stacking energy: -74.984 Base-Backbone interact. energy: -0.672 local terms energy: -86.153828 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -406.296346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.296346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.315679 (E_RNA) where: Base-Base interactions energy: -274.318 where: short stacking energy: -122.853 Base-Backbone interact. energy: -0.408 local terms energy: -131.589955 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -35.495 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: 337 Temperature: 0.950000 Total energy: -396.955990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.955990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.131171 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.227 local terms energy: -131.843640 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -390.615523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.615523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.638555 (E_RNA) where: Base-Base interactions energy: -268.542 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.021 local terms energy: -122.075171 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -34.816 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: 337 Temperature: 1.050000 Total energy: -385.737041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.737041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.091575 (E_RNA) where: Base-Base interactions energy: -254.814 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.397 local terms energy: -130.880359 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -370.511302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.511302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.598992 (E_RNA) where: Base-Base interactions energy: -251.462 where: short stacking energy: -128.722 Base-Backbone interact. energy: -0.596 local terms energy: -118.541337 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -36.683 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -327.710024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.710024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.752401 (E_RNA) where: Base-Base interactions energy: -220.129 where: short stacking energy: -95.093 Base-Backbone interact. energy: 1.501 local terms energy: -109.124132 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -334.005303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.005303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.254090 (E_RNA) where: Base-Base interactions energy: -227.856 where: short stacking energy: -103.292 Base-Backbone interact. energy: -0.552 local terms energy: -105.845590 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -308.260751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.260751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.423911 (E_RNA) where: Base-Base interactions energy: -205.858 where: short stacking energy: -94.186 Base-Backbone interact. energy: -1.188 local terms energy: -101.378029 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -25.017 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: 337 Temperature: 1.300000 Total energy: -260.882959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.882959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.940159 (E_RNA) where: Base-Base interactions energy: -169.737 where: short stacking energy: -84.037 Base-Backbone interact. energy: 0.042 local terms energy: -91.244822 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -16.941 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -258.059791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.059791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.154059 (E_RNA) where: Base-Base interactions energy: -165.184 where: short stacking energy: -81.392 Base-Backbone interact. energy: 0.601 local terms energy: -93.570485 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -17.706 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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -405.169300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.169300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.208110 (E_RNA) where: Base-Base interactions energy: -270.903 where: short stacking energy: -134.361 Base-Backbone interact. energy: -1.652 local terms energy: -132.653942 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -395.053878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.053878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.126146 (E_RNA) where: Base-Base interactions energy: -263.908 where: short stacking energy: -121.019 Base-Backbone interact. energy: -0.010 local terms energy: -131.207939 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -36.149 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -397.777922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.777922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.840271 (E_RNA) where: Base-Base interactions energy: -264.058 where: short stacking energy: -133.574 Base-Backbone interact. energy: -2.645 local terms energy: -131.137163 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -40.083 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -366.627785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.627785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.714373 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -120.977 Base-Backbone interact. energy: -0.330 local terms energy: -129.067702 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -373.707143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.707143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.719282 (E_RNA) where: Base-Base interactions energy: -260.915 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.140 local terms energy: -112.664250 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -30.960 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -316.767611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.767611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.241130 (E_RNA) where: Base-Base interactions energy: -210.746 where: short stacking energy: -93.201 Base-Backbone interact. energy: -0.581 local terms energy: -105.913865 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -326.911344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.911344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.078819 (E_RNA) where: Base-Base interactions energy: -218.423 where: short stacking energy: -103.985 Base-Backbone interact. energy: -0.970 local terms energy: -107.686116 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -326.955409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.955409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.293016 (E_RNA) where: Base-Base interactions energy: -224.200 where: short stacking energy: -109.169 Base-Backbone interact. energy: -0.570 local terms energy: -102.522956 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -291.954840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.954840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.127454 (E_RNA) where: Base-Base interactions energy: -193.726 where: short stacking energy: -98.436 Base-Backbone interact. energy: -0.750 local terms energy: -97.651361 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -241.072509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.072509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.352010 (E_RNA) where: Base-Base interactions energy: -147.629 where: short stacking energy: -75.923 Base-Backbone interact. energy: -0.762 local terms energy: -92.960670 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -408.044042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.044042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.049166 (E_RNA) where: Base-Base interactions energy: -268.064 where: short stacking energy: -128.065 Base-Backbone interact. energy: -0.079 local terms energy: -139.906096 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -39.228 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: 339 Temperature: 0.950000 Total energy: -406.302006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.302006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.360878 (E_RNA) where: Base-Base interactions energy: -266.045 where: short stacking energy: -130.539 Base-Backbone interact. energy: -1.342 local terms energy: -138.973946 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -38.809 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -392.124263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.141766 (E_RNA) where: Base-Base interactions energy: -262.317 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.085 local terms energy: -129.739448 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -37.721 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -380.244601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.244601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314104 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -115.737 Base-Backbone interact. energy: -0.131 local terms energy: -130.696380 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -383.548518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.548518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.666220 (E_RNA) where: Base-Base interactions energy: -262.356 where: short stacking energy: -128.680 Base-Backbone interact. energy: -1.065 local terms energy: -120.245454 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -37.873 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -301.270767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.270767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.374474 (E_RNA) where: Base-Base interactions energy: -201.851 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.485 local terms energy: -99.038349 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -300.603414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.603414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.789863 (E_RNA) where: Base-Base interactions energy: -201.813 where: short stacking energy: -105.459 Base-Backbone interact. energy: -0.107 local terms energy: -98.870562 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -26.992 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -277.018406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.018406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.146062 (E_RNA) where: Base-Base interactions energy: -183.824 where: short stacking energy: -87.763 Base-Backbone interact. energy: -0.987 local terms energy: -92.334596 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -266.028594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.028594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.173678 (E_RNA) where: Base-Base interactions energy: -161.885 where: short stacking energy: -75.824 Base-Backbone interact. energy: -0.729 local terms energy: -103.560043 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -18.814 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: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -274.719146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.676706 (E_RNA) where: Base-Base interactions energy: -175.836 where: short stacking energy: -84.321 Base-Backbone interact. energy: 0.120 local terms energy: -99.961288 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -405.017633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.017633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.073207 (E_RNA) where: Base-Base interactions energy: -273.609 where: short stacking energy: -133.360 Base-Backbone interact. energy: -0.414 local terms energy: -131.051018 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -38.648 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -398.739004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.739004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.757750 (E_RNA) where: Base-Base interactions energy: -263.116 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.327 local terms energy: -135.315039 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -391.277011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.277011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.327383 (E_RNA) where: Base-Base interactions energy: -255.514 where: short stacking energy: -120.585 Base-Backbone interact. energy: -0.120 local terms energy: -135.692865 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -37.105 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: 340 Temperature: 1.050000 Total energy: -382.680119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.680119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.777303 (E_RNA) where: Base-Base interactions energy: -246.097 where: short stacking energy: -123.632 Base-Backbone interact. energy: -0.146 local terms energy: -136.534015 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -38.340 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: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -371.895831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.895831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.014117 (E_RNA) where: Base-Base interactions energy: -245.295 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.224 local terms energy: -126.494583 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -35.534 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -337.816846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.816846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.899547 (E_RNA) where: Base-Base interactions energy: -225.553 where: short stacking energy: -100.228 Base-Backbone interact. energy: 0.100 local terms energy: -112.447388 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -307.300637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.300637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.524075 (E_RNA) where: Base-Base interactions energy: -197.274 where: short stacking energy: -87.421 Base-Backbone interact. energy: -1.019 local terms energy: -109.231869 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -297.656888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.656888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.069926 (E_RNA) where: Base-Base interactions energy: -193.534 where: short stacking energy: -100.135 Base-Backbone interact. energy: -0.011 local terms energy: -104.524509 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -302.382103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.382103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.425841 (E_RNA) where: Base-Base interactions energy: -209.323 where: short stacking energy: -99.261 Base-Backbone interact. energy: 0.169 local terms energy: -93.272131 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -25.429 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: 340 Temperature: 1.350000 Total energy: -255.673981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.673981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.821787 (E_RNA) where: Base-Base interactions energy: -175.019 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.252 local terms energy: -80.550149 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -13.765 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -412.220773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.220773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.313908 (E_RNA) where: Base-Base interactions energy: -273.988 where: short stacking energy: -130.062 Base-Backbone interact. energy: -0.413 local terms energy: -137.912390 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -401.524177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.524177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.524177 (E_RNA) where: Base-Base interactions energy: -267.808 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.810 local terms energy: -132.906345 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -393.731608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.731608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.848992 (E_RNA) where: Base-Base interactions energy: -259.293 where: short stacking energy: -124.293 Base-Backbone interact. energy: -0.132 local terms energy: -134.423314 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -377.627730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.627730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.903846 (E_RNA) where: Base-Base interactions energy: -245.867 where: short stacking energy: -118.411 Base-Backbone interact. energy: -0.622 local terms energy: -131.415489 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -378.206640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.206640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.318773 (E_RNA) where: Base-Base interactions energy: -259.123 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.049 local terms energy: -119.146225 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -35.786 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: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -330.018346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.018346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.334276 (E_RNA) where: Base-Base interactions energy: -217.267 where: short stacking energy: -108.197 Base-Backbone interact. energy: -1.981 local terms energy: -111.085626 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -293.214034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.214034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.275797 (E_RNA) where: Base-Base interactions energy: -178.221 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.449 local terms energy: -114.605790 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -22.780 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: 341 Temperature: 1.250000 Total energy: -286.300975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.300975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.631588 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -103.579 Base-Backbone interact. energy: -1.117 local terms energy: -88.386858 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -292.461282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.461282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.789505 (E_RNA) where: Base-Base interactions energy: -195.717 where: short stacking energy: -88.657 Base-Backbone interact. energy: -0.070 local terms energy: -97.002881 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -264.215083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.215083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.489780 (E_RNA) where: Base-Base interactions energy: -165.278 where: short stacking energy: -83.303 Base-Backbone interact. energy: -0.275 local terms energy: -98.936295 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -16.488 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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -410.394812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.394812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.467854 (E_RNA) where: Base-Base interactions energy: -270.597 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.799 local terms energy: -139.072303 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -38.725 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: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -386.964906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.964906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964906 (E_RNA) where: Base-Base interactions energy: -261.573 where: short stacking energy: -123.641 Base-Backbone interact. energy: -1.380 local terms energy: -124.012862 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -33.988 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -388.440463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.440463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.527180 (E_RNA) where: Base-Base interactions energy: -262.000 where: short stacking energy: -130.470 Base-Backbone interact. energy: -0.185 local terms energy: -126.342017 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -38.084 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -369.777777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.777777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.803477 (E_RNA) where: Base-Base interactions energy: -254.429 where: short stacking energy: -124.281 Base-Backbone interact. energy: -0.374 local terms energy: -115.000842 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -33.211 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: 342 Temperature: 1.100000 Total energy: -352.753997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.753997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.834390 (E_RNA) where: Base-Base interactions energy: -240.343 where: short stacking energy: -108.613 Base-Backbone interact. energy: -0.221 local terms energy: -112.269761 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -368.898461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.898461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.479321 (E_RNA) where: Base-Base interactions energy: -250.454 where: short stacking energy: -125.871 Base-Backbone interact. energy: -0.024 local terms energy: -119.001822 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -338.987071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.987071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.033597 (E_RNA) where: Base-Base interactions energy: -225.034 where: short stacking energy: -106.888 Base-Backbone interact. energy: -0.732 local terms energy: -113.267555 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -29.635 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: 342 Temperature: 1.250000 Total energy: -296.750625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.750625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.811520 (E_RNA) where: Base-Base interactions energy: -192.012 where: short stacking energy: -87.210 Base-Backbone interact. energy: -0.476 local terms energy: -104.323780 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -23.713 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: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -270.552256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.552256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.682986 (E_RNA) where: Base-Base interactions energy: -173.635 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.119 local terms energy: -96.929370 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -18.581 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: 342 Temperature: 1.350000 Total energy: -281.162452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.162452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.239520 (E_RNA) where: Base-Base interactions energy: -186.415 where: short stacking energy: -83.180 Base-Backbone interact. energy: -0.508 local terms energy: -94.315984 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -11.901 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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -405.658905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.658905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.741256 (E_RNA) where: Base-Base interactions energy: -273.236 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.086 local terms energy: -132.419216 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -396.709763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.709763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.864542 (E_RNA) where: Base-Base interactions energy: -270.797 where: short stacking energy: -132.397 Base-Backbone interact. energy: -0.788 local terms energy: -125.279631 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -36.693 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -400.746307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.746307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.746307 (E_RNA) where: Base-Base interactions energy: -262.151 where: short stacking energy: -128.647 Base-Backbone interact. energy: -1.165 local terms energy: -137.430508 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.050000 Total energy: -390.410152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.410152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.513508 (E_RNA) where: Base-Base interactions energy: -272.361 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.807 local terms energy: -117.345510 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -31.149 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: 343 Temperature: 1.100000 Total energy: -353.274417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.274417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.303494 (E_RNA) where: Base-Base interactions energy: -235.893 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.767 local terms energy: -116.643589 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -27.948 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -342.664438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.664438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.861981 (E_RNA) where: Base-Base interactions energy: -224.801 where: short stacking energy: -100.161 Base-Backbone interact. energy: -0.849 local terms energy: -117.211526 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -291.668447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.668447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.812609 (E_RNA) where: Base-Base interactions energy: -195.359 where: short stacking energy: -91.786 Base-Backbone interact. energy: 1.117 local terms energy: -97.570780 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -19.814 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: 343 Temperature: 1.250000 Total energy: -311.178993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.178993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.251657 (E_RNA) where: Base-Base interactions energy: -198.865 where: short stacking energy: -105.045 Base-Backbone interact. energy: -0.002 local terms energy: -112.384198 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -27.602 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: 343 Temperature: 1.300000 Total energy: -259.896398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.896398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.925451 (E_RNA) where: Base-Base interactions energy: -172.707 where: short stacking energy: -73.932 Base-Backbone interact. energy: -0.192 local terms energy: -87.026194 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -18.723 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: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -277.823965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.823965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.879108 (E_RNA) where: Base-Base interactions energy: -175.912 where: short stacking energy: -85.576 Base-Backbone interact. energy: -1.366 local terms energy: -100.600603 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -405.204616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.204616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.266558 (E_RNA) where: Base-Base interactions energy: -268.463 where: short stacking energy: -124.905 Base-Backbone interact. energy: -1.288 local terms energy: -135.514829 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -399.713615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.713615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.824843 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -127.906 Base-Backbone interact. energy: -0.565 local terms energy: -138.104551 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -36.913 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -381.346932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.346932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.580251 (E_RNA) where: Base-Base interactions energy: -256.288 where: short stacking energy: -106.339 Base-Backbone interact. energy: -0.280 local terms energy: -125.011937 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -391.277918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.277918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.440294 (E_RNA) where: Base-Base interactions energy: -262.057 where: short stacking energy: -127.202 Base-Backbone interact. energy: -0.467 local terms energy: -128.916100 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -35.814 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -328.304205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.304205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.416961 (E_RNA) where: Base-Base interactions energy: -233.080 where: short stacking energy: -112.812 Base-Backbone interact. energy: -0.028 local terms energy: -95.309233 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -339.202596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.202596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.275237 (E_RNA) where: Base-Base interactions energy: -230.192 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.193 local terms energy: -108.890220 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -29.273 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: 344 Temperature: 1.200000 Total energy: -322.607144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.607144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.671297 (E_RNA) where: Base-Base interactions energy: -210.980 where: short stacking energy: -110.340 Base-Backbone interact. energy: -0.396 local terms energy: -111.295677 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -297.362678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.362678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.524609 (E_RNA) where: Base-Base interactions energy: -201.623 where: short stacking energy: -94.194 Base-Backbone interact. energy: -1.191 local terms energy: -94.710342 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -21.322 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -276.801238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.801238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.874253 (E_RNA) where: Base-Base interactions energy: -176.392 where: short stacking energy: -90.429 Base-Backbone interact. energy: -0.151 local terms energy: -100.331459 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -28.385 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: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -246.696544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.696544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.456110 (E_RNA) where: Base-Base interactions energy: -161.076 where: short stacking energy: -83.836 Base-Backbone interact. energy: -1.279 local terms energy: -85.101342 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -402.228962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.228962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.285042 (E_RNA) where: Base-Base interactions energy: -264.614 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.240 local terms energy: -137.430502 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -39.565 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -403.945025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.945025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.960121 (E_RNA) where: Base-Base interactions energy: -270.047 where: short stacking energy: -128.677 Base-Backbone interact. energy: -1.858 local terms energy: -132.055020 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -34.308 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: 345 Temperature: 1.000000 Total energy: -367.725654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.725654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.819697 (E_RNA) where: Base-Base interactions energy: -240.846 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.076 local terms energy: -126.897660 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -34.878 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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -379.813519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.813519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.839437 (E_RNA) where: Base-Base interactions energy: -250.066 where: short stacking energy: -117.831 Base-Backbone interact. energy: -0.159 local terms energy: -129.614846 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -35.267 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: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -333.821872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.821872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.862721 (E_RNA) where: Base-Base interactions energy: -227.189 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.025 local terms energy: -106.649138 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -358.371993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.371993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.455197 (E_RNA) where: Base-Base interactions energy: -247.032 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.022 local terms energy: -111.401464 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -325.642939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.642939 (E_RNA) where: Base-Base interactions energy: -221.954 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.620 local terms energy: -103.068674 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -296.307129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.307129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.373923 (E_RNA) where: Base-Base interactions energy: -192.031 where: short stacking energy: -100.099 Base-Backbone interact. energy: -1.678 local terms energy: -102.665634 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -22.217 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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -288.476644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.476644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.587077 (E_RNA) where: Base-Base interactions energy: -181.715 where: short stacking energy: -83.948 Base-Backbone interact. energy: -0.796 local terms energy: -106.076333 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -21.778 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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -249.695331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.695331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.010575 (E_RNA) where: Base-Base interactions energy: -162.422 where: short stacking energy: -84.674 Base-Backbone interact. energy: 1.101 local terms energy: -88.689428 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -15.453 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: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -401.267596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.267596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.323717 (E_RNA) where: Base-Base interactions energy: -272.143 where: short stacking energy: -125.236 Base-Backbone interact. energy: -1.104 local terms energy: -128.075744 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -34.411 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -402.088997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.088997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.116833 (E_RNA) where: Base-Base interactions energy: -268.489 where: short stacking energy: -119.317 Base-Backbone interact. energy: -1.928 local terms energy: -131.699914 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -38.210 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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -370.944637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.944637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.084356 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -113.532 Base-Backbone interact. energy: 0.038 local terms energy: -114.427783 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -359.079615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.079615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.102340 (E_RNA) where: Base-Base interactions energy: -235.953 where: short stacking energy: -118.772 Base-Backbone interact. energy: 0.247 local terms energy: -123.396582 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -359.659406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.659406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.767887 (E_RNA) where: Base-Base interactions energy: -242.140 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.296 local terms energy: -117.331420 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -34.053 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: 346 Temperature: 1.150000 Total energy: -350.027579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.027579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.485420 (E_RNA) where: Base-Base interactions energy: -246.219 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.102 local terms energy: -104.164305 where: bonds (distance) C4'-P energy: -7.122 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -34.899 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -322.711970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.711970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.979987 (E_RNA) where: Base-Base interactions energy: -215.808 where: short stacking energy: -93.313 Base-Backbone interact. energy: -1.294 local terms energy: -105.877560 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -281.682904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.682904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.174006 (E_RNA) where: Base-Base interactions energy: -177.314 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.308 local terms energy: -104.552409 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -246.260568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.260568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.268599 (E_RNA) where: Base-Base interactions energy: -154.609 where: short stacking energy: -74.616 Base-Backbone interact. energy: -0.279 local terms energy: -91.380075 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -11.716 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -277.367068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.367068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.447008 (E_RNA) where: Base-Base interactions energy: -178.605 where: short stacking energy: -81.910 Base-Backbone interact. energy: -0.261 local terms energy: -98.581025 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -20.616 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: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -409.264060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.264060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.323761 (E_RNA) where: Base-Base interactions energy: -268.647 where: short stacking energy: -129.945 Base-Backbone interact. energy: -0.678 local terms energy: -139.998097 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -401.502685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.502685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.502685 (E_RNA) where: Base-Base interactions energy: -270.078 where: short stacking energy: -132.612 Base-Backbone interact. energy: -0.286 local terms energy: -131.138611 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -39.947 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: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -371.576386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.576386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.866807 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -108.364 Base-Backbone interact. energy: -0.393 local terms energy: -120.643161 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -23.852 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -368.902392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.902392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.988618 (E_RNA) where: Base-Base interactions energy: -249.266 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.006 local terms energy: -119.716938 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -324.326212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.326212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.566854 (E_RNA) where: Base-Base interactions energy: -218.936 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.147 local terms energy: -105.483905 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -327.614621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.614621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.812254 (E_RNA) where: Base-Base interactions energy: -212.481 where: short stacking energy: -96.189 Base-Backbone interact. energy: -0.577 local terms energy: -114.754780 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -325.034606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.034606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.078811 (E_RNA) where: Base-Base interactions energy: -202.096 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.004 local terms energy: -122.978232 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -27.779 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -288.961962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.961962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.194078 (E_RNA) where: Base-Base interactions energy: -194.965 where: short stacking energy: -86.021 Base-Backbone interact. energy: -0.283 local terms energy: -93.945801 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -252.689690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.689690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.990312 (E_RNA) where: Base-Base interactions energy: -172.570 where: short stacking energy: -83.169 Base-Backbone interact. energy: 1.277 local terms energy: -81.697286 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -276.636375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.636375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.742290 (E_RNA) where: Base-Base interactions energy: -177.138 where: short stacking energy: -85.248 Base-Backbone interact. energy: -1.106 local terms energy: -98.498234 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -406.653517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.653517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.661835 (E_RNA) where: Base-Base interactions energy: -270.182 where: short stacking energy: -130.458 Base-Backbone interact. energy: -1.252 local terms energy: -135.227732 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -40.503 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: 348 Temperature: 0.950000 Total energy: -398.067357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.067357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.067357 (E_RNA) where: Base-Base interactions energy: -271.479 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.060 local terms energy: -126.528821 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: -0.000 (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: 348 Temperature: 1.000000 Total energy: -370.860141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.860141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.978739 (E_RNA) where: Base-Base interactions energy: -250.311 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.105 local terms energy: -120.562893 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -29.518 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -358.856938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.856938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.919292 (E_RNA) where: Base-Base interactions energy: -232.476 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.574 local terms energy: -125.869731 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -344.915009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.915009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.040466 (E_RNA) where: Base-Base interactions energy: -236.531 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.197 local terms energy: -108.312150 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -28.381 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: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -292.450335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.450335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.522650 (E_RNA) where: Base-Base interactions energy: -195.688 where: short stacking energy: -85.644 Base-Backbone interact. energy: -0.194 local terms energy: -96.640699 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -16.736 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: 348 Temperature: 1.200000 Total energy: -358.339126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.339126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.390345 (E_RNA) where: Base-Base interactions energy: -242.806 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.053 local terms energy: -115.531696 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -32.237 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: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -278.025963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.025963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.125998 (E_RNA) where: Base-Base interactions energy: -173.052 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.397 local terms energy: -104.677540 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -281.641365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.641365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.666796 (E_RNA) where: Base-Base interactions energy: -182.544 where: short stacking energy: -85.809 Base-Backbone interact. energy: -0.576 local terms energy: -98.546984 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -19.309 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: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -263.014789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.014789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.107602 (E_RNA) where: Base-Base interactions energy: -171.561 where: short stacking energy: -71.556 Base-Backbone interact. energy: 3.142 local terms energy: -94.689246 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -12.577 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: 349 Temperature: 0.900000 Total energy: -409.867331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.867331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.867331 (E_RNA) where: Base-Base interactions energy: -271.822 where: short stacking energy: -121.433 Base-Backbone interact. energy: -0.498 local terms energy: -137.546793 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: -0.000 (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: 349 Temperature: 0.950000 Total energy: -378.509768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.509768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.509768 (E_RNA) where: Base-Base interactions energy: -244.016 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.523 local terms energy: -133.970763 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.000000 Total energy: -391.200470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.200470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.200470 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -121.035 Base-Backbone interact. energy: -0.559 local terms energy: -130.409058 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -366.451229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.451229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.472185 (E_RNA) where: Base-Base interactions energy: -248.637 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.109 local terms energy: -117.726587 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -26.046 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: 349 Temperature: 1.100000 Total energy: -354.232425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.232425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.358307 (E_RNA) where: Base-Base interactions energy: -232.371 where: short stacking energy: -109.668 Base-Backbone interact. energy: -1.213 local terms energy: -120.774785 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -348.330004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.330004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.551192 (E_RNA) where: Base-Base interactions energy: -233.918 where: short stacking energy: -123.612 Base-Backbone interact. energy: -0.077 local terms energy: -114.556715 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -293.741918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.741918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.033183 (E_RNA) where: Base-Base interactions energy: -198.509 where: short stacking energy: -94.822 Base-Backbone interact. energy: -1.395 local terms energy: -94.129108 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -258.543694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.543694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.564077 (E_RNA) where: Base-Base interactions energy: -157.739 where: short stacking energy: -79.341 Base-Backbone interact. energy: -0.916 local terms energy: -99.909037 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -19.305 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: 349 Temperature: 1.300000 Total energy: -270.170872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.170872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.318289 (E_RNA) where: Base-Base interactions energy: -175.300 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.228 local terms energy: -94.791056 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -17.435 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: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -257.079793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.079793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.269111 (E_RNA) where: Base-Base interactions energy: -157.459 where: short stacking energy: -64.584 Base-Backbone interact. energy: -0.607 local terms energy: -99.203034 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -18.673 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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -412.481415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.481415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.559091 (E_RNA) where: Base-Base interactions energy: -278.904 where: short stacking energy: -128.995 Base-Backbone interact. energy: -1.083 local terms energy: -132.571991 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -390.294833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.294833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.294833 (E_RNA) where: Base-Base interactions energy: -271.753 where: short stacking energy: -114.453 Base-Backbone interact. energy: -0.556 local terms energy: -117.985969 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -367.145294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.145294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.284193 (E_RNA) where: Base-Base interactions energy: -254.823 where: short stacking energy: -102.951 Base-Backbone interact. energy: 0.925 local terms energy: -113.385467 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -389.038038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.038038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.044998 (E_RNA) where: Base-Base interactions energy: -262.271 where: short stacking energy: -125.878 Base-Backbone interact. energy: -0.688 local terms energy: -126.085902 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -37.030 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: 350 Temperature: 1.100000 Total energy: -370.246272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.246272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.295642 (E_RNA) where: Base-Base interactions energy: -248.671 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.003 local terms energy: -121.621249 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -340.213261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.213261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.494439 (E_RNA) where: Base-Base interactions energy: -233.908 where: short stacking energy: -96.024 Base-Backbone interact. energy: -1.163 local terms energy: -105.423023 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -311.709889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.709889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.388776 (E_RNA) where: Base-Base interactions energy: -201.332 where: short stacking energy: -107.705 Base-Backbone interact. energy: -0.821 local terms energy: -110.236020 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -297.910623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.910623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.088641 (E_RNA) where: Base-Base interactions energy: -186.416 where: short stacking energy: -86.743 Base-Backbone interact. energy: -0.212 local terms energy: -111.459919 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -20.184 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: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -273.476692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.476692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.677715 (E_RNA) where: Base-Base interactions energy: -174.684 where: short stacking energy: -85.864 Base-Backbone interact. energy: -0.142 local terms energy: -98.850884 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -22.478 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: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -282.292658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.292658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.414509 (E_RNA) where: Base-Base interactions energy: -186.183 where: short stacking energy: -90.420 Base-Backbone interact. energy: -0.385 local terms energy: -95.846165 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -20.053 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -412.543431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.543431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.566518 (E_RNA) where: Base-Base interactions energy: -277.542 where: short stacking energy: -138.388 Base-Backbone interact. energy: -0.019 local terms energy: -135.004978 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -392.137668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.137668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.137668 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.303 local terms energy: -129.331657 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: -0.000 (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: 351 Temperature: 1.000000 Total energy: -405.813264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.813264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.858220 (E_RNA) where: Base-Base interactions energy: -271.231 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.591 local terms energy: -134.035830 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -38.454 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: 351 Temperature: 1.050000 Total energy: -379.963963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.963963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.055740 (E_RNA) where: Base-Base interactions energy: -259.017 where: short stacking energy: -127.668 Base-Backbone interact. energy: -0.282 local terms energy: -120.756970 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -353.961335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.961335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.059801 (E_RNA) where: Base-Base interactions energy: -235.831 where: short stacking energy: -109.770 Base-Backbone interact. energy: -1.433 local terms energy: -116.795623 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -31.893 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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -329.899533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.899533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.974450 (E_RNA) where: Base-Base interactions energy: -221.571 where: short stacking energy: -109.317 Base-Backbone interact. energy: -0.076 local terms energy: -108.327154 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -26.663 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -288.404777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.404777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.420833 (E_RNA) where: Base-Base interactions energy: -181.472 where: short stacking energy: -96.831 Base-Backbone interact. energy: -0.119 local terms energy: -106.829587 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -21.463 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -321.574858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.574858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.691478 (E_RNA) where: Base-Base interactions energy: -203.389 where: short stacking energy: -103.611 Base-Backbone interact. energy: 0.811 local terms energy: -119.112860 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -32.624 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -264.860353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.860353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.884274 (E_RNA) where: Base-Base interactions energy: -171.175 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.320 local terms energy: -93.389273 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -15.826 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: 351 Temperature: 1.350000 Total energy: -260.165556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.165556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.331036 (E_RNA) where: Base-Base interactions energy: -173.774 where: short stacking energy: -86.182 Base-Backbone interact. energy: -0.226 local terms energy: -86.330997 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -18.655 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -405.928174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.928174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.015481 (E_RNA) where: Base-Base interactions energy: -268.474 where: short stacking energy: -129.441 Base-Backbone interact. energy: -0.180 local terms energy: -137.361516 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -37.615 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -382.957211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.957211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.992385 (E_RNA) where: Base-Base interactions energy: -252.251 where: short stacking energy: -123.792 Base-Backbone interact. energy: -0.489 local terms energy: -130.253243 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -39.156 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: 352 Temperature: 1.000000 Total energy: -359.102459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.102459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.121322 (E_RNA) where: Base-Base interactions energy: -242.774 where: short stacking energy: -101.926 Base-Backbone interact. energy: -0.325 local terms energy: -116.022556 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -30.333 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -384.664610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.664610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.829628 (E_RNA) where: Base-Base interactions energy: -253.395 where: short stacking energy: -126.289 Base-Backbone interact. energy: -0.294 local terms energy: -131.139852 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -40.385 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: 352 Temperature: 1.100000 Total energy: -359.340834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.340834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.703422 (E_RNA) where: Base-Base interactions energy: -243.359 where: short stacking energy: -102.620 Base-Backbone interact. energy: -1.267 local terms energy: -115.078062 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -31.494 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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -354.159407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.159407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.273431 (E_RNA) where: Base-Base interactions energy: -233.442 where: short stacking energy: -107.359 Base-Backbone interact. energy: -0.515 local terms energy: -120.317016 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -35.094 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: 352 Temperature: 1.200000 Total energy: -328.789336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.789336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.845926 (E_RNA) where: Base-Base interactions energy: -228.945 where: short stacking energy: -115.678 Base-Backbone interact. energy: 0.309 local terms energy: -100.210110 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -26.040 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -295.972488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.972488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.195541 (E_RNA) where: Base-Base interactions energy: -189.682 where: short stacking energy: -101.988 Base-Backbone interact. energy: -0.179 local terms energy: -106.334706 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -281.573765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.573765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.575239 (E_RNA) where: Base-Base interactions energy: -184.595 where: short stacking energy: -88.118 Base-Backbone interact. energy: -0.066 local terms energy: -96.914600 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -21.321 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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -257.111658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.111658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.461963 (E_RNA) where: Base-Base interactions energy: -169.109 where: short stacking energy: -84.345 Base-Backbone interact. energy: 1.451 local terms energy: -89.804242 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -409.570932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.570932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.600498 (E_RNA) where: Base-Base interactions energy: -271.601 where: short stacking energy: -133.839 Base-Backbone interact. energy: -0.036 local terms energy: -137.964285 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.766 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: 353 Temperature: 0.950000 Total energy: -407.081250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.081250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.175720 (E_RNA) where: Base-Base interactions energy: -277.775 where: short stacking energy: -129.294 Base-Backbone interact. energy: -0.495 local terms energy: -128.906048 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -373.213639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.213639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.344040 (E_RNA) where: Base-Base interactions energy: -247.924 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.361 local terms energy: -125.058338 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -34.295 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -363.290284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.290284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.306528 (E_RNA) where: Base-Base interactions energy: -243.881 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.168 local terms energy: -119.257298 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -33.531 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -365.747736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.747736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.813706 (E_RNA) where: Base-Base interactions energy: -245.277 where: short stacking energy: -129.506 Base-Backbone interact. energy: -0.700 local terms energy: -119.836897 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -38.217 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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -363.813680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.813680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.039170 (E_RNA) where: Base-Base interactions energy: -247.969 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.801 local terms energy: -115.268242 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -339.993005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.993005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.283646 (E_RNA) where: Base-Base interactions energy: -221.017 where: short stacking energy: -112.340 Base-Backbone interact. energy: -0.143 local terms energy: -119.123522 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -282.303706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.303706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.596549 (E_RNA) where: Base-Base interactions energy: -189.480 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.225 local terms energy: -92.891577 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -25.231 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: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -282.223681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.223681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.284223 (E_RNA) where: Base-Base interactions energy: -189.511 where: short stacking energy: -92.937 Base-Backbone interact. energy: -0.164 local terms energy: -92.609554 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -25.883 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -275.700768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.700768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.977881 (E_RNA) where: Base-Base interactions energy: -194.377 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.540 local terms energy: -81.060863 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -21.597 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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -408.284392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.284392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.284392 (E_RNA) where: Base-Base interactions energy: -275.724 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.621 local terms energy: -131.939011 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: -0.000 (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: 354 Temperature: 0.950000 Total energy: -395.626705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.626705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.776445 (E_RNA) where: Base-Base interactions energy: -267.620 where: short stacking energy: -126.764 Base-Backbone interact. energy: -0.070 local terms energy: -128.085929 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -367.669447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.669447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.802102 (E_RNA) where: Base-Base interactions energy: -249.101 where: short stacking energy: -125.384 Base-Backbone interact. energy: -0.079 local terms energy: -118.621565 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -393.912733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.912733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.164942 (E_RNA) where: Base-Base interactions energy: -263.197 where: short stacking energy: -134.539 Base-Backbone interact. energy: -0.042 local terms energy: -130.925590 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -366.014357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.014357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.014357 (E_RNA) where: Base-Base interactions energy: -249.171 where: short stacking energy: -118.314 Base-Backbone interact. energy: -0.629 local terms energy: -116.213850 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -373.638014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.638014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.728539 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.174 local terms energy: -114.448224 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -34.541 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: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -335.749757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.749757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.754913 (E_RNA) where: Base-Base interactions energy: -219.590 where: short stacking energy: -113.682 Base-Backbone interact. energy: -1.254 local terms energy: -114.910699 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -29.897 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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -298.045331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.045331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.046118 (E_RNA) where: Base-Base interactions energy: -196.773 where: short stacking energy: -99.288 Base-Backbone interact. energy: -0.266 local terms energy: -101.007705 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -266.185927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.185927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.584494 (E_RNA) where: Base-Base interactions energy: -171.124 where: short stacking energy: -91.057 Base-Backbone interact. energy: -0.261 local terms energy: -95.199486 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -20.779 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: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -255.601668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.601668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.876631 (E_RNA) where: Base-Base interactions energy: -159.138 where: short stacking energy: -76.398 Base-Backbone interact. energy: -0.061 local terms energy: -96.678374 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -16.845 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: 355 Temperature: 0.900000 Total energy: -403.305671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.305671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.433200 (E_RNA) where: Base-Base interactions energy: -276.029 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.998 local terms energy: -126.406009 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -372.142155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.142155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.142155 (E_RNA) where: Base-Base interactions energy: -249.176 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.126 local terms energy: -122.840618 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 1.000000 Total energy: -383.109412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.109412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.468025 (E_RNA) where: Base-Base interactions energy: -255.102 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.493 local terms energy: -127.873135 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -372.407403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.407403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.505477 (E_RNA) where: Base-Base interactions energy: -245.839 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.198 local terms energy: -126.468257 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -37.378 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -388.336311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.336311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.488850 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -122.089 Base-Backbone interact. energy: -1.078 local terms energy: -127.124777 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -37.013 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: 355 Temperature: 1.150000 Total energy: -330.840443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.840443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.879983 (E_RNA) where: Base-Base interactions energy: -222.043 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.444 local terms energy: -108.393689 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -28.497 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: 355 Temperature: 1.200000 Total energy: -354.585064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.585064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.627724 (E_RNA) where: Base-Base interactions energy: -238.351 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.866 local terms energy: -115.410854 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -30.884 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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -292.618207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.618207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.681643 (E_RNA) where: Base-Base interactions energy: -188.744 where: short stacking energy: -86.499 Base-Backbone interact. energy: -0.320 local terms energy: -103.617682 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -23.986 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: 355 Temperature: 1.300000 Total energy: -290.198710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.198710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.198710 (E_RNA) where: Base-Base interactions energy: -196.675 where: short stacking energy: -90.720 Base-Backbone interact. energy: -0.331 local terms energy: -93.192361 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -271.668949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.668949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.770892 (E_RNA) where: Base-Base interactions energy: -195.858 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.967 local terms energy: -74.945974 where: bonds (distance) C4'-P energy: -7.061 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -23.705 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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -404.466035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.466035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.522643 (E_RNA) where: Base-Base interactions energy: -268.717 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.472 local terms energy: -135.333742 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -393.960385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.960385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.997139 (E_RNA) where: Base-Base interactions energy: -266.191 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.286 local terms energy: -127.519882 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -388.014448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.014448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.214115 (E_RNA) where: Base-Base interactions energy: -257.609 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.712 local terms energy: -129.893721 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -360.050427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.050427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.285388 (E_RNA) where: Base-Base interactions energy: -236.296 where: short stacking energy: -112.362 Base-Backbone interact. energy: -0.592 local terms energy: -123.397380 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -371.856872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.856872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.944004 (E_RNA) where: Base-Base interactions energy: -249.874 where: short stacking energy: -121.957 Base-Backbone interact. energy: 2.954 local terms energy: -125.023495 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.725 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -340.157435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.157435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.164202 (E_RNA) where: Base-Base interactions energy: -231.090 where: short stacking energy: -104.211 Base-Backbone interact. energy: -0.309 local terms energy: -108.765558 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -24.280 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: 356 Temperature: 1.200000 Total energy: -310.874805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.874805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.931485 (E_RNA) where: Base-Base interactions energy: -207.393 where: short stacking energy: -102.964 Base-Backbone interact. energy: 0.243 local terms energy: -103.780919 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -27.359 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -282.316612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.316612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.411341 (E_RNA) where: Base-Base interactions energy: -189.544 where: short stacking energy: -83.958 Base-Backbone interact. energy: -0.408 local terms energy: -92.459066 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -265.555371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.555371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.671602 (E_RNA) where: Base-Base interactions energy: -179.466 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.031 local terms energy: -86.174662 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -307.034202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.034202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.100548 (E_RNA) where: Base-Base interactions energy: -207.048 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.170 local terms energy: -99.882421 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -24.189 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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -401.092818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.092818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.147311 (E_RNA) where: Base-Base interactions energy: -274.020 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.550 local terms energy: -126.577147 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -37.155 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: 357 Temperature: 0.950000 Total energy: -404.512055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.512055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.665788 (E_RNA) where: Base-Base interactions energy: -267.741 where: short stacking energy: -132.143 Base-Backbone interact. energy: -0.154 local terms energy: -136.770545 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -39.946 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -384.254996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.254996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.572716 (E_RNA) where: Base-Base interactions energy: -259.028 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.448 local terms energy: -125.096010 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -37.894 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -387.880133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.880133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.884359 (E_RNA) where: Base-Base interactions energy: -264.841 where: short stacking energy: -126.626 Base-Backbone interact. energy: -1.321 local terms energy: -121.723175 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -38.344 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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -357.537086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.537086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.612318 (E_RNA) where: Base-Base interactions energy: -237.419 where: short stacking energy: -114.293 Base-Backbone interact. energy: -0.578 local terms energy: -119.615450 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -30.787 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: 357 Temperature: 1.150000 Total energy: -347.253475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.253475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.283367 (E_RNA) where: Base-Base interactions energy: -248.448 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.091 local terms energy: -98.743819 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -6.496 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -34.531 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -314.189936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.189936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.308486 (E_RNA) where: Base-Base interactions energy: -201.139 where: short stacking energy: -103.657 Base-Backbone interact. energy: 0.116 local terms energy: -113.285485 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -27.881 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: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -301.745536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.745536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.871454 (E_RNA) where: Base-Base interactions energy: -204.685 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.307 local terms energy: -96.879844 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -278.107643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.107643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.126753 (E_RNA) where: Base-Base interactions energy: -189.204 where: short stacking energy: -86.794 Base-Backbone interact. energy: 0.711 local terms energy: -89.633842 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -284.714478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.714478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.818025 (E_RNA) where: Base-Base interactions energy: -184.321 where: short stacking energy: -89.796 Base-Backbone interact. energy: -0.129 local terms energy: -100.368260 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -408.703965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.703965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.737744 (E_RNA) where: Base-Base interactions energy: -270.512 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.425 local terms energy: -137.801034 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -39.834 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: 358 Temperature: 0.950000 Total energy: -406.118517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.118517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.210150 (E_RNA) where: Base-Base interactions energy: -269.118 where: short stacking energy: -135.907 Base-Backbone interact. energy: -0.288 local terms energy: -136.804275 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -37.467 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: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -388.160663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.160663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.348692 (E_RNA) where: Base-Base interactions energy: -261.209 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.320 local terms energy: -126.819667 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -38.044 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: 358 Temperature: 1.050000 Total energy: -374.518462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.518462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.666750 (E_RNA) where: Base-Base interactions energy: -257.487 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.113 local terms energy: -117.066592 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -33.704 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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -354.169406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.169406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.468602 (E_RNA) where: Base-Base interactions energy: -230.271 where: short stacking energy: -116.087 Base-Backbone interact. energy: -0.295 local terms energy: -123.902553 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -329.158531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.158531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.176707 (E_RNA) where: Base-Base interactions energy: -214.842 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.682 local terms energy: -113.652322 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -25.221 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: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -307.472518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.472518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.552741 (E_RNA) where: Base-Base interactions energy: -205.610 where: short stacking energy: -99.743 Base-Backbone interact. energy: -0.590 local terms energy: -101.353079 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -22.974 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: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -305.705429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.705429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.740390 (E_RNA) where: Base-Base interactions energy: -203.317 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.462 local terms energy: -101.961599 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -296.385691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.385691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.457157 (E_RNA) where: Base-Base interactions energy: -206.014 where: short stacking energy: -100.709 Base-Backbone interact. energy: 0.885 local terms energy: -91.328210 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -24.052 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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -294.403095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.403095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.524258 (E_RNA) where: Base-Base interactions energy: -197.183 where: short stacking energy: -86.124 Base-Backbone interact. energy: -0.391 local terms energy: -96.950105 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -408.135407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.135407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.138247 (E_RNA) where: Base-Base interactions energy: -265.921 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.401 local terms energy: -141.815834 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -39.586 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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -400.904086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.904086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.017362 (E_RNA) where: Base-Base interactions energy: -259.937 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.193 local terms energy: -140.887136 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -40.676 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: 359 Temperature: 1.000000 Total energy: -383.380606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.380606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.380606 (E_RNA) where: Base-Base interactions energy: -256.957 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.488 local terms energy: -125.935647 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (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: 359 Temperature: 1.050000 Total energy: -362.646768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.646768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.752452 (E_RNA) where: Base-Base interactions energy: -232.554 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.089 local terms energy: -130.109467 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -32.642 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -375.817419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.817419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886148 (E_RNA) where: Base-Base interactions energy: -258.213 where: short stacking energy: -114.453 Base-Backbone interact. energy: -1.066 local terms energy: -116.606644 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -332.020274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.020274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.217510 (E_RNA) where: Base-Base interactions energy: -221.434 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.523 local terms energy: -110.260192 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -309.048325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.048325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.126401 (E_RNA) where: Base-Base interactions energy: -203.488 where: short stacking energy: -92.685 Base-Backbone interact. energy: -0.327 local terms energy: -105.311164 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -287.614945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.614945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.826110 (E_RNA) where: Base-Base interactions energy: -186.172 where: short stacking energy: -91.098 Base-Backbone interact. energy: -1.138 local terms energy: -100.516789 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -21.419 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: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -274.916484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.916484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.032448 (E_RNA) where: Base-Base interactions energy: -168.930 where: short stacking energy: -73.823 Base-Backbone interact. energy: -1.671 local terms energy: -104.431036 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -15.257 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: 359 Temperature: 1.350000 Total energy: -246.340045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.340045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.740002 (E_RNA) where: Base-Base interactions energy: -155.706 where: short stacking energy: -72.833 Base-Backbone interact. energy: -1.002 local terms energy: -90.031986 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -411.859960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.859960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.159980 (E_RNA) where: Base-Base interactions energy: -272.492 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.521 local terms energy: -139.147371 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -396.246242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.246242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.401121 (E_RNA) where: Base-Base interactions energy: -274.729 where: short stacking energy: -124.343 Base-Backbone interact. energy: -0.241 local terms energy: -121.430897 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -34.731 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -394.268917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.268917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.268917 (E_RNA) where: Base-Base interactions energy: -270.334 where: short stacking energy: -134.885 Base-Backbone interact. energy: 1.771 local terms energy: -125.706244 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -40.780 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -367.634554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.634554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.677408 (E_RNA) where: Base-Base interactions energy: -245.887 where: short stacking energy: -117.887 Base-Backbone interact. energy: 1.052 local terms energy: -122.842332 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -31.785 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: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -374.262914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.262914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.587018 (E_RNA) where: Base-Base interactions energy: -252.216 where: short stacking energy: -121.091 Base-Backbone interact. energy: 0.110 local terms energy: -122.480682 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -320.424821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.424821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.460960 (E_RNA) where: Base-Base interactions energy: -219.304 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.103 local terms energy: -101.054251 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -284.930947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.930947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.978158 (E_RNA) where: Base-Base interactions energy: -188.851 where: short stacking energy: -84.147 Base-Backbone interact. energy: -0.665 local terms energy: -95.463081 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -304.407556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.407556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.732183 (E_RNA) where: Base-Base interactions energy: -199.364 where: short stacking energy: -85.549 Base-Backbone interact. energy: -1.405 local terms energy: -103.962956 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -282.187988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.187988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.242390 (E_RNA) where: Base-Base interactions energy: -186.803 where: short stacking energy: -82.021 Base-Backbone interact. energy: -0.968 local terms energy: -94.471278 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -263.020512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.020512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.084589 (E_RNA) where: Base-Base interactions energy: -168.014 where: short stacking energy: -89.462 Base-Backbone interact. energy: 0.223 local terms energy: -95.293342 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -403.377001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.377001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.418724 (E_RNA) where: Base-Base interactions energy: -275.576 where: short stacking energy: -128.616 Base-Backbone interact. energy: -0.124 local terms energy: -127.718962 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -38.193 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: 361 Temperature: 0.950000 Total energy: -384.211606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.211606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.387525 (E_RNA) where: Base-Base interactions energy: -257.336 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.004 local terms energy: -127.047936 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -380.113695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.113695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.143543 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.863 local terms energy: -118.397147 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -362.695048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.695048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.809657 (E_RNA) where: Base-Base interactions energy: -241.424 where: short stacking energy: -122.732 Base-Backbone interact. energy: -0.016 local terms energy: -121.369617 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -32.663 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: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -369.263828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.263828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.377118 (E_RNA) where: Base-Base interactions energy: -253.745 where: short stacking energy: -124.959 Base-Backbone interact. energy: -0.009 local terms energy: -115.622188 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -344.650034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.650034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.859788 (E_RNA) where: Base-Base interactions energy: -229.306 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.268 local terms energy: -115.285793 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -282.384602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.384602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.476611 (E_RNA) where: Base-Base interactions energy: -171.188 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.301 local terms energy: -110.987238 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -20.407 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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -283.277052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.277052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.309184 (E_RNA) where: Base-Base interactions energy: -182.295 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.210 local terms energy: -100.804004 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -305.766929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.766929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.933386 (E_RNA) where: Base-Base interactions energy: -205.217 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.104 local terms energy: -100.612181 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -25.610 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: 361 Temperature: 1.350000 Total energy: -258.547504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.547504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.710399 (E_RNA) where: Base-Base interactions energy: -159.897 where: short stacking energy: -77.276 Base-Backbone interact. energy: -0.079 local terms energy: -98.733574 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -407.700661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.700661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.712911 (E_RNA) where: Base-Base interactions energy: -268.467 where: short stacking energy: -127.882 Base-Backbone interact. energy: -0.625 local terms energy: -138.620533 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -36.488 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: 362 Temperature: 0.950000 Total energy: -399.962567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.962567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.007877 (E_RNA) where: Base-Base interactions energy: -268.496 where: short stacking energy: -118.812 Base-Backbone interact. energy: -0.320 local terms energy: -131.191475 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -36.976 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -374.554285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.554285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.973400 (E_RNA) where: Base-Base interactions energy: -252.743 where: short stacking energy: -119.173 Base-Backbone interact. energy: -0.156 local terms energy: -122.074101 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -29.822 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: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -349.679021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.679021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.831276 (E_RNA) where: Base-Base interactions energy: -232.609 where: short stacking energy: -103.044 Base-Backbone interact. energy: 1.614 local terms energy: -118.836795 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -30.082 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: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -378.305185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.305185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.324313 (E_RNA) where: Base-Base interactions energy: -257.946 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.197 local terms energy: -120.181577 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -355.589779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.589779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.683562 (E_RNA) where: Base-Base interactions energy: -246.644 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.487 local terms energy: -108.552562 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -34.448 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: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -309.651408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.651408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.706331 (E_RNA) where: Base-Base interactions energy: -208.168 where: short stacking energy: -95.203 Base-Backbone interact. energy: -0.175 local terms energy: -101.363553 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -21.219 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: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -284.592354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.592354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.839270 (E_RNA) where: Base-Base interactions energy: -187.306 where: short stacking energy: -92.867 Base-Backbone interact. energy: -0.959 local terms energy: -96.574951 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -265.499472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.499472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.766581 (E_RNA) where: Base-Base interactions energy: -167.475 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.133 local terms energy: -98.159390 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -16.341 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -297.497887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.497887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.810972 (E_RNA) where: Base-Base interactions energy: -200.831 where: short stacking energy: -90.919 Base-Backbone interact. energy: -0.044 local terms energy: -96.935391 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -406.937353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.937353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.937353 (E_RNA) where: Base-Base interactions energy: -277.556 where: short stacking energy: -130.277 Base-Backbone interact. energy: -0.667 local terms energy: -128.714605 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 0.950000 Total energy: -398.398762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.398762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.408745 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -130.079 Base-Backbone interact. energy: -0.327 local terms energy: -128.684066 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -38.736 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: 363 Temperature: 1.000000 Total energy: -395.349993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.349993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.375885 (E_RNA) where: Base-Base interactions energy: -270.621 where: short stacking energy: -127.123 Base-Backbone interact. energy: -0.037 local terms energy: -124.716983 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -36.141 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: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -351.927567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.927567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.966766 (E_RNA) where: Base-Base interactions energy: -235.555 where: short stacking energy: -113.860 Base-Backbone interact. energy: -0.146 local terms energy: -116.265528 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -346.536825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.536825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.543948 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.093 local terms energy: -108.760001 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -29.268 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -348.466807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.466807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.554308 (E_RNA) where: Base-Base interactions energy: -231.854 where: short stacking energy: -110.706 Base-Backbone interact. energy: -1.843 local terms energy: -114.856784 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -26.505 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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -299.897433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.897433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.222713 (E_RNA) where: Base-Base interactions energy: -194.898 where: short stacking energy: -95.672 Base-Backbone interact. energy: -1.123 local terms energy: -104.201863 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -22.849 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -302.714391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.714391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.808661 (E_RNA) where: Base-Base interactions energy: -192.303 where: short stacking energy: -87.996 Base-Backbone interact. energy: -0.332 local terms energy: -110.173526 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -294.767241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.767241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.377389 (E_RNA) where: Base-Base interactions energy: -193.420 where: short stacking energy: -97.209 Base-Backbone interact. energy: 2.931 local terms energy: -104.887606 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -22.360 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: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -274.745067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.745067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.005720 (E_RNA) where: Base-Base interactions energy: -172.954 where: short stacking energy: -87.597 Base-Backbone interact. energy: -0.615 local terms energy: -101.436221 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -23.062 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: 364 Temperature: 0.900000 Total energy: -410.855853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.855853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.932696 (E_RNA) where: Base-Base interactions energy: -272.459 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.006 local terms energy: -138.468225 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -406.910884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.910884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.931535 (E_RNA) where: Base-Base interactions energy: -278.282 where: short stacking energy: -138.301 Base-Backbone interact. energy: -1.322 local terms energy: -127.327529 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -396.264222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.264222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.298951 (E_RNA) where: Base-Base interactions energy: -267.084 where: short stacking energy: -129.562 Base-Backbone interact. energy: 0.204 local terms energy: -129.418487 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -357.432709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.432709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.448814 (E_RNA) where: Base-Base interactions energy: -238.743 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.091 local terms energy: -118.614227 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -31.802 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: 364 Temperature: 1.100000 Total energy: -355.772349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.772349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.192880 (E_RNA) where: Base-Base interactions energy: -227.596 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.012 local terms energy: -128.584517 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -320.557631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.557631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.875864 (E_RNA) where: Base-Base interactions energy: -200.268 where: short stacking energy: -93.828 Base-Backbone interact. energy: -0.060 local terms energy: -120.547578 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -288.783659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.783659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.877928 (E_RNA) where: Base-Base interactions energy: -186.637 where: short stacking energy: -98.655 Base-Backbone interact. energy: -0.070 local terms energy: -102.170898 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -19.870 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -292.486142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.486142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.861305 (E_RNA) where: Base-Base interactions energy: -196.080 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.111 local terms energy: -96.670566 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -21.794 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: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -306.354372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.354372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.508345 (E_RNA) where: Base-Base interactions energy: -197.044 where: short stacking energy: -93.553 Base-Backbone interact. energy: -1.209 local terms energy: -108.255025 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -250.777156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.777156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.115682 (E_RNA) where: Base-Base interactions energy: -165.541 where: short stacking energy: -81.097 Base-Backbone interact. energy: 0.783 local terms energy: -86.356872 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -405.523420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.523420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.604929 (E_RNA) where: Base-Base interactions energy: -269.794 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.313 local terms energy: -135.498289 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -399.709911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.709911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.725027 (E_RNA) where: Base-Base interactions energy: -275.228 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.003 local terms energy: -124.493757 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -37.101 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: 365 Temperature: 1.000000 Total energy: -387.111275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.111275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.243167 (E_RNA) where: Base-Base interactions energy: -256.461 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.123 local terms energy: -130.659324 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.354 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -357.524935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.524935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.677656 (E_RNA) where: Base-Base interactions energy: -242.146 where: short stacking energy: -111.897 Base-Backbone interact. energy: -0.102 local terms energy: -115.429842 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -32.427 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: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -372.551176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.551176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.600706 (E_RNA) where: Base-Base interactions energy: -254.718 where: short stacking energy: -114.300 Base-Backbone interact. energy: 0.832 local terms energy: -118.714947 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -305.433926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.433926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.545710 (E_RNA) where: Base-Base interactions energy: -205.557 where: short stacking energy: -94.194 Base-Backbone interact. energy: -0.533 local terms energy: -99.455445 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -21.801 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: 365 Temperature: 1.200000 Total energy: -313.237435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.237435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.311334 (E_RNA) where: Base-Base interactions energy: -203.263 where: short stacking energy: -97.472 Base-Backbone interact. energy: -0.243 local terms energy: -109.805532 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -27.417 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: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -318.629175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.629175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.846181 (E_RNA) where: Base-Base interactions energy: -220.479 where: short stacking energy: -103.524 Base-Backbone interact. energy: 0.261 local terms energy: -98.629028 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -274.398721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.398721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.482121 (E_RNA) where: Base-Base interactions energy: -167.643 where: short stacking energy: -80.209 Base-Backbone interact. energy: -0.345 local terms energy: -106.493970 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -274.258244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.258244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.262211 (E_RNA) where: Base-Base interactions energy: -171.283 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.837 local terms energy: -102.142007 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -24.176 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: 366 Temperature: 0.900000 Total energy: -405.201081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.201081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.205655 (E_RNA) where: Base-Base interactions energy: -274.271 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.789 local terms energy: -130.145596 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -35.165 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -399.894817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.894817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.988323 (E_RNA) where: Base-Base interactions energy: -266.976 where: short stacking energy: -118.284 Base-Backbone interact. energy: -0.361 local terms energy: -132.652000 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -37.436 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: 366 Temperature: 1.000000 Total energy: -393.045339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.045339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.056999 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.208 local terms energy: -131.035473 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -35.688 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: 366 Temperature: 1.050000 Total energy: -372.475025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.475025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.505758 (E_RNA) where: Base-Base interactions energy: -252.852 where: short stacking energy: -118.384 Base-Backbone interact. energy: -0.068 local terms energy: -119.586198 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -35.884 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -334.538156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.538156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.595714 (E_RNA) where: Base-Base interactions energy: -232.509 where: short stacking energy: -109.530 Base-Backbone interact. energy: -0.190 local terms energy: -101.897008 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -359.833013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.833013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.885572 (E_RNA) where: Base-Base interactions energy: -249.517 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.021 local terms energy: -110.347828 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -33.126 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: 366 Temperature: 1.200000 Total energy: -326.560396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.560396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.621413 (E_RNA) where: Base-Base interactions energy: -223.086 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.028 local terms energy: -103.506856 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -30.152 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: 366 Temperature: 1.250000 Total energy: -304.661573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.661573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.720895 (E_RNA) where: Base-Base interactions energy: -201.614 where: short stacking energy: -91.928 Base-Backbone interact. energy: -0.453 local terms energy: -102.653577 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -22.517 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: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -275.194292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.194292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.248241 (E_RNA) where: Base-Base interactions energy: -188.132 where: short stacking energy: -77.517 Base-Backbone interact. energy: -0.705 local terms energy: -86.410909 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -254.706228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.706228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.820669 (E_RNA) where: Base-Base interactions energy: -155.777 where: short stacking energy: -72.943 Base-Backbone interact. energy: -0.689 local terms energy: -98.355215 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -18.267 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -412.722479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.722479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.735473 (E_RNA) where: Base-Base interactions energy: -276.877 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.521 local terms energy: -135.337619 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -40.144 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: 367 Temperature: 0.950000 Total energy: -392.915766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.915766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.004657 (E_RNA) where: Base-Base interactions energy: -264.788 where: short stacking energy: -131.604 Base-Backbone interact. energy: -0.795 local terms energy: -127.421646 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -386.771801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.771801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.838916 (E_RNA) where: Base-Base interactions energy: -264.322 where: short stacking energy: -123.356 Base-Backbone interact. energy: -1.706 local terms energy: -120.810638 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.501 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -307.454948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.454948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.730475 (E_RNA) where: Base-Base interactions energy: -197.819 where: short stacking energy: -103.407 Base-Backbone interact. energy: 0.032 local terms energy: -109.943447 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -370.588668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.588668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.594796 (E_RNA) where: Base-Base interactions energy: -253.216 where: short stacking energy: -119.402 Base-Backbone interact. energy: -1.147 local terms energy: -116.231253 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -30.677 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: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -333.775869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.775869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.775869 (E_RNA) where: Base-Base interactions energy: -214.305 where: short stacking energy: -102.830 Base-Backbone interact. energy: -0.493 local terms energy: -118.977677 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -32.566 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -334.324013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.324013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.505581 (E_RNA) where: Base-Base interactions energy: -231.469 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.258 local terms energy: -102.778235 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -291.615556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.615556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.669265 (E_RNA) where: Base-Base interactions energy: -199.089 where: short stacking energy: -82.785 Base-Backbone interact. energy: -0.714 local terms energy: -91.866260 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -269.824515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.824515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.879587 (E_RNA) where: Base-Base interactions energy: -175.036 where: short stacking energy: -82.390 Base-Backbone interact. energy: -0.093 local terms energy: -94.750029 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -21.807 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -280.248802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.248802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.272819 (E_RNA) where: Base-Base interactions energy: -184.688 where: short stacking energy: -84.011 Base-Backbone interact. energy: -0.232 local terms energy: -95.353609 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -404.585596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.585596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.609646 (E_RNA) where: Base-Base interactions energy: -271.733 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.001 local terms energy: -132.875950 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -36.762 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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -392.870889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.870889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.900730 (E_RNA) where: Base-Base interactions energy: -268.975 where: short stacking energy: -127.264 Base-Backbone interact. energy: -0.093 local terms energy: -123.832877 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -369.684699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.684699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.701819 (E_RNA) where: Base-Base interactions energy: -243.918 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.214 local terms energy: -125.569612 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -31.220 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -332.062846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.062846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.062846 (E_RNA) where: Base-Base interactions energy: -227.448 where: short stacking energy: -107.272 Base-Backbone interact. energy: -0.222 local terms energy: -104.393655 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: -0.000 (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: 368 Temperature: 1.100000 Total energy: -352.311734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.311734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.422423 (E_RNA) where: Base-Base interactions energy: -233.559 where: short stacking energy: -122.363 Base-Backbone interact. energy: -0.193 local terms energy: -118.670102 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -337.498346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.498346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.590905 (E_RNA) where: Base-Base interactions energy: -233.000 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.992 local terms energy: -103.599121 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -321.913734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.913734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.046644 (E_RNA) where: Base-Base interactions energy: -212.688 where: short stacking energy: -108.186 Base-Backbone interact. energy: -0.007 local terms energy: -109.351903 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -30.913 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: 368 Temperature: 1.250000 Total energy: -264.992054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.992054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.127451 (E_RNA) where: Base-Base interactions energy: -168.568 where: short stacking energy: -80.262 Base-Backbone interact. energy: -0.106 local terms energy: -96.453369 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -18.925 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: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -310.290344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.323824 (E_RNA) where: Base-Base interactions energy: -224.389 where: short stacking energy: -100.156 Base-Backbone interact. energy: -0.292 local terms energy: -85.642996 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -25.482 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: 368 Temperature: 1.350000 Total energy: -253.571089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.571089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.645887 (E_RNA) where: Base-Base interactions energy: -160.466 where: short stacking energy: -73.911 Base-Backbone interact. energy: -0.523 local terms energy: -92.656477 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -17.472 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -413.015113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.015113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.049966 (E_RNA) where: Base-Base interactions energy: -279.461 where: short stacking energy: -137.728 Base-Backbone interact. energy: -0.296 local terms energy: -133.293061 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -39.282 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: 369 Temperature: 0.950000 Total energy: -384.866828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.866828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.994197 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -125.564 Base-Backbone interact. energy: -0.003 local terms energy: -129.513410 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -34.097 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: 369 Temperature: 1.000000 Total energy: -388.347562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.347562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.379762 (E_RNA) where: Base-Base interactions energy: -257.388 where: short stacking energy: -114.410 Base-Backbone interact. energy: -0.682 local terms energy: -130.309825 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -34.513 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: 369 Temperature: 1.050000 Total energy: -390.693873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.693873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.710361 (E_RNA) where: Base-Base interactions energy: -257.204 where: short stacking energy: -122.484 Base-Backbone interact. energy: -1.364 local terms energy: -132.142010 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -343.396954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.396954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.495876 (E_RNA) where: Base-Base interactions energy: -237.270 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.364 local terms energy: -105.861777 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -334.834151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.834151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.038402 (E_RNA) where: Base-Base interactions energy: -230.959 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.001 local terms energy: -104.079052 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -29.556 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -317.003132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.003132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.138780 (E_RNA) where: Base-Base interactions energy: -207.552 where: short stacking energy: -99.871 Base-Backbone interact. energy: -1.329 local terms energy: -108.258294 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -26.152 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -300.003670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.003670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.330386 (E_RNA) where: Base-Base interactions energy: -210.826 where: short stacking energy: -99.616 Base-Backbone interact. energy: -0.276 local terms energy: -89.228422 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -9.932 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -262.105433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.105433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.181006 (E_RNA) where: Base-Base interactions energy: -172.744 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.932 local terms energy: -88.504606 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -244.356732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.356732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.538540 (E_RNA) where: Base-Base interactions energy: -160.080 where: short stacking energy: -71.338 Base-Backbone interact. energy: -1.381 local terms energy: -83.077209 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -13.260 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -403.551257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.551257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.560155 (E_RNA) where: Base-Base interactions energy: -286.187 where: short stacking energy: -129.964 Base-Backbone interact. energy: -0.573 local terms energy: -116.800139 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -35.056 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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -373.402982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.402982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.494093 (E_RNA) where: Base-Base interactions energy: -257.372 where: short stacking energy: -119.240 Base-Backbone interact. energy: 0.608 local terms energy: -116.729311 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -388.006006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.006006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.054282 (E_RNA) where: Base-Base interactions energy: -251.775 where: short stacking energy: -118.856 Base-Backbone interact. energy: -1.420 local terms energy: -134.859489 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -382.305427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.305427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.353308 (E_RNA) where: Base-Base interactions energy: -263.400 where: short stacking energy: -117.137 Base-Backbone interact. energy: -0.343 local terms energy: -118.610299 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -34.306 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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -369.933317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.933317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.030025 (E_RNA) where: Base-Base interactions energy: -251.800 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.542 local terms energy: -117.688825 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -32.770 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -337.540324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.540324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.610325 (E_RNA) where: Base-Base interactions energy: -223.378 where: short stacking energy: -103.450 Base-Backbone interact. energy: 0.587 local terms energy: -114.818660 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -26.193 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: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -320.841887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.841887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.051552 (E_RNA) where: Base-Base interactions energy: -219.337 where: short stacking energy: -99.632 Base-Backbone interact. energy: 0.174 local terms energy: -101.888624 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -309.663114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.663114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.862787 (E_RNA) where: Base-Base interactions energy: -211.317 where: short stacking energy: -99.092 Base-Backbone interact. energy: -0.350 local terms energy: -98.195511 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -30.857 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -270.503989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.503989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.656186 (E_RNA) where: Base-Base interactions energy: -166.162 where: short stacking energy: -77.884 Base-Backbone interact. energy: -0.831 local terms energy: -103.663052 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -14.926 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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -295.939940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.939940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.262405 (E_RNA) where: Base-Base interactions energy: -194.652 where: short stacking energy: -88.930 Base-Backbone interact. energy: -1.464 local terms energy: -100.146095 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -402.676271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.676271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.690495 (E_RNA) where: Base-Base interactions energy: -275.388 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.001 local terms energy: -127.300942 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -411.959340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.959340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.995060 (E_RNA) where: Base-Base interactions energy: -279.862 where: short stacking energy: -139.134 Base-Backbone interact. energy: -0.100 local terms energy: -132.032777 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -371.282931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.282931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.553313 (E_RNA) where: Base-Base interactions energy: -252.416 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.799 local terms energy: -118.337996 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -369.289507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.289507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.301217 (E_RNA) where: Base-Base interactions energy: -245.128 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.352 local terms energy: -123.821850 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -29.577 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: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -383.700514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.700514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.700514 (E_RNA) where: Base-Base interactions energy: -264.424 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.866 local terms energy: -118.411001 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 1.150000 Total energy: -317.130388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.130388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.134881 (E_RNA) where: Base-Base interactions energy: -213.681 where: short stacking energy: -90.852 Base-Backbone interact. energy: -0.271 local terms energy: -103.182657 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -327.858223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.858223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.183745 (E_RNA) where: Base-Base interactions energy: -213.727 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.154 local terms energy: -114.303052 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -288.678841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.678841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.818109 (E_RNA) where: Base-Base interactions energy: -187.583 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.618 local terms energy: -100.617173 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -28.839 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: 371 Temperature: 1.300000 Total energy: -282.731492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.731492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.921738 (E_RNA) where: Base-Base interactions energy: -195.038 where: short stacking energy: -79.369 Base-Backbone interact. energy: -0.696 local terms energy: -87.187358 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -12.913 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -278.127763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.127763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.174758 (E_RNA) where: Base-Base interactions energy: -174.419 where: short stacking energy: -76.033 Base-Backbone interact. energy: -0.520 local terms energy: -103.235961 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -15.859 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: 372 Temperature: 0.900000 Total energy: -404.529518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.529518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.529518 (E_RNA) where: Base-Base interactions energy: -272.799 where: short stacking energy: -132.606 Base-Backbone interact. energy: -0.959 local terms energy: -130.771622 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: -0.000 (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: 372 Temperature: 0.950000 Total energy: -398.579652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.579652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.612983 (E_RNA) where: Base-Base interactions energy: -271.937 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.256 local terms energy: -126.420251 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -372.044106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.044106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.199176 (E_RNA) where: Base-Base interactions energy: -259.488 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.127 local terms energy: -112.584855 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -32.589 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -352.853550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.853550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.045029 (E_RNA) where: Base-Base interactions energy: -234.608 where: short stacking energy: -116.043 Base-Backbone interact. energy: -0.907 local terms energy: -117.530442 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -374.118980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.118980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.165068 (E_RNA) where: Base-Base interactions energy: -247.753 where: short stacking energy: -116.782 Base-Backbone interact. energy: -1.379 local terms energy: -125.033124 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -328.002170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.002170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.021591 (E_RNA) where: Base-Base interactions energy: -214.506 where: short stacking energy: -108.369 Base-Backbone interact. energy: -0.172 local terms energy: -113.343519 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -31.010 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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -310.318765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.318765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.402891 (E_RNA) where: Base-Base interactions energy: -206.362 where: short stacking energy: -95.688 Base-Backbone interact. energy: 0.210 local terms energy: -104.250291 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -280.248027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.248027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.328826 (E_RNA) where: Base-Base interactions energy: -174.963 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.318 local terms energy: -105.048656 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -21.809 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: 372 Temperature: 1.300000 Total energy: -281.334171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.334171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.480396 (E_RNA) where: Base-Base interactions energy: -196.041 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.157 local terms energy: -85.282173 where: bonds (distance) C4'-P energy: -6.097 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -245.574218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.574218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.630899 (E_RNA) where: Base-Base interactions energy: -157.062 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.976 local terms energy: -87.593812 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -16.059 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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -398.508725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.508725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.567613 (E_RNA) where: Base-Base interactions energy: -272.826 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.296 local terms energy: -125.446343 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -387.074101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.074101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.167234 (E_RNA) where: Base-Base interactions energy: -258.998 where: short stacking energy: -120.227 Base-Backbone interact. energy: -0.973 local terms energy: -127.195773 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -34.579 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: 373 Temperature: 1.000000 Total energy: -398.992684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.992684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.204467 (E_RNA) where: Base-Base interactions energy: -269.509 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.304 local terms energy: -129.391578 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -354.954877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.954877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.005751 (E_RNA) where: Base-Base interactions energy: -234.640 where: short stacking energy: -106.714 Base-Backbone interact. energy: 1.482 local terms energy: -121.847504 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -382.925656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.925656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.067045 (E_RNA) where: Base-Base interactions energy: -265.241 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.048 local terms energy: -117.777454 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -317.003391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.003391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.168361 (E_RNA) where: Base-Base interactions energy: -209.996 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.392 local terms energy: -106.780889 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -24.509 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -337.917287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.917287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.119047 (E_RNA) where: Base-Base interactions energy: -228.194 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.352 local terms energy: -109.573833 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -28.410 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -300.704873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.704873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.161528 (E_RNA) where: Base-Base interactions energy: -206.883 where: short stacking energy: -92.721 Base-Backbone interact. energy: -1.199 local terms energy: -93.079038 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -19.311 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -276.680856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.769697 (E_RNA) where: Base-Base interactions energy: -175.001 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.223 local terms energy: -101.545058 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -21.092 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: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -260.568321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.568321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.590771 (E_RNA) where: Base-Base interactions energy: -167.877 where: short stacking energy: -74.051 Base-Backbone interact. energy: -0.919 local terms energy: -91.794526 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -404.208321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.208321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.330422 (E_RNA) where: Base-Base interactions energy: -272.606 where: short stacking energy: -135.545 Base-Backbone interact. energy: -0.291 local terms energy: -131.432978 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -402.489914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.489914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.492724 (E_RNA) where: Base-Base interactions energy: -272.984 where: short stacking energy: -130.056 Base-Backbone interact. energy: -0.295 local terms energy: -129.214512 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.080 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: 374 Temperature: 1.000000 Total energy: -391.597057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.597057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.644159 (E_RNA) where: Base-Base interactions energy: -270.878 where: short stacking energy: -125.375 Base-Backbone interact. energy: -1.152 local terms energy: -119.613381 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -37.808 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -360.942971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.942971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.973772 (E_RNA) where: Base-Base interactions energy: -246.162 where: short stacking energy: -113.811 Base-Backbone interact. energy: -0.317 local terms energy: -114.494310 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -376.594704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.594704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.652789 (E_RNA) where: Base-Base interactions energy: -263.437 where: short stacking energy: -126.978 Base-Backbone interact. energy: -0.495 local terms energy: -112.720602 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -37.226 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: 374 Temperature: 1.150000 Total energy: -321.538909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.538909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.718370 (E_RNA) where: Base-Base interactions energy: -206.697 where: short stacking energy: -108.813 Base-Backbone interact. energy: -0.121 local terms energy: -114.900144 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -311.621833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.621833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.999746 (E_RNA) where: Base-Base interactions energy: -202.555 where: short stacking energy: -81.538 Base-Backbone interact. energy: -1.615 local terms energy: -107.830417 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -308.842601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.842601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.919499 (E_RNA) where: Base-Base interactions energy: -194.643 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.160 local terms energy: -114.116810 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -28.132 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: 374 Temperature: 1.300000 Total energy: -275.007898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.045675 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -89.385 Base-Backbone interact. energy: -0.533 local terms energy: -86.638338 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -20.022 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: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -287.773829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.773829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.875057 (E_RNA) where: Base-Base interactions energy: -192.995 where: short stacking energy: -81.165 Base-Backbone interact. energy: 0.172 local terms energy: -95.052777 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -409.778708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.778708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.841930 (E_RNA) where: Base-Base interactions energy: -279.610 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.004 local terms energy: -130.228418 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -39.045 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -405.121568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.121568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.161935 (E_RNA) where: Base-Base interactions energy: -274.768 where: short stacking energy: -128.053 Base-Backbone interact. energy: 1.001 local terms energy: -131.395491 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -35.969 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: 375 Temperature: 1.000000 Total energy: -385.645810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.645810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.132683 (E_RNA) where: Base-Base interactions energy: -270.676 where: short stacking energy: -124.082 Base-Backbone interact. energy: -1.058 local terms energy: -114.398082 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -377.427340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.427340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.495799 (E_RNA) where: Base-Base interactions energy: -258.945 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.425 local terms energy: -118.125890 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -354.838370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.838370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.923602 (E_RNA) where: Base-Base interactions energy: -235.063 where: short stacking energy: -107.711 Base-Backbone interact. energy: -0.760 local terms energy: -119.101008 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -31.456 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: 375 Temperature: 1.150000 Total energy: -329.538976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.538976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.883968 (E_RNA) where: Base-Base interactions energy: -217.619 where: short stacking energy: -109.971 Base-Backbone interact. energy: -1.110 local terms energy: -111.155259 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -302.966278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.966278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.178252 (E_RNA) where: Base-Base interactions energy: -196.386 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.518 local terms energy: -106.274351 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -22.658 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -335.064554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.064554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.135113 (E_RNA) where: Base-Base interactions energy: -217.072 where: short stacking energy: -106.374 Base-Backbone interact. energy: -0.278 local terms energy: -117.785199 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -259.733369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.733369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.775138 (E_RNA) where: Base-Base interactions energy: -178.225 where: short stacking energy: -85.341 Base-Backbone interact. energy: -0.272 local terms energy: -81.277833 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -16.017 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: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -272.730881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.730881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.785671 (E_RNA) where: Base-Base interactions energy: -171.636 where: short stacking energy: -70.688 Base-Backbone interact. energy: -0.208 local terms energy: -100.941097 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -408.059829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.059829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.059829 (E_RNA) where: Base-Base interactions energy: -280.109 where: short stacking energy: -131.169 Base-Backbone interact. energy: 0.572 local terms energy: -128.523222 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -38.946 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -399.123429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.123429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.135173 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -128.911 Base-Backbone interact. energy: -0.756 local terms energy: -133.660478 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -37.738 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -378.641221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.641221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.652501 (E_RNA) where: Base-Base interactions energy: -258.432 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.002 local terms energy: -120.218009 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -375.831130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.831130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.838260 (E_RNA) where: Base-Base interactions energy: -254.098 where: short stacking energy: -107.843 Base-Backbone interact. energy: 1.058 local terms energy: -122.798095 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -31.201 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -332.728524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.728524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.765102 (E_RNA) where: Base-Base interactions energy: -211.732 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.157 local terms energy: -120.876163 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -31.356 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -358.936830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.936830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.993250 (E_RNA) where: Base-Base interactions energy: -234.709 where: short stacking energy: -112.180 Base-Backbone interact. energy: -0.104 local terms energy: -124.180470 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -37.123 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: 376 Temperature: 1.200000 Total energy: -343.390726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.390726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.547161 (E_RNA) where: Base-Base interactions energy: -228.101 where: short stacking energy: -99.231 Base-Backbone interact. energy: -1.258 local terms energy: -114.188450 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -27.708 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: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -303.140559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.140559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.457740 (E_RNA) where: Base-Base interactions energy: -197.160 where: short stacking energy: -97.439 Base-Backbone interact. energy: -1.730 local terms energy: -104.568011 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -29.520 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -282.997317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.997317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.011957 (E_RNA) where: Base-Base interactions energy: -177.993 where: short stacking energy: -90.208 Base-Backbone interact. energy: -0.392 local terms energy: -104.626803 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -17.018 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -251.296859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.296859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.458586 (E_RNA) where: Base-Base interactions energy: -161.346 where: short stacking energy: -74.278 Base-Backbone interact. energy: -0.213 local terms energy: -89.899939 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -15.018 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: 377 Temperature: 0.900000 Total energy: -408.952977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.952977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.969796 (E_RNA) where: Base-Base interactions energy: -269.134 where: short stacking energy: -126.828 Base-Backbone interact. energy: -0.290 local terms energy: -139.545590 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -37.164 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -399.515568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.515568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.530053 (E_RNA) where: Base-Base interactions energy: -266.494 where: short stacking energy: -126.690 Base-Backbone interact. energy: -2.048 local terms energy: -130.987745 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -38.158 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: 377 Temperature: 1.000000 Total energy: -396.383490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.383490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.436698 (E_RNA) where: Base-Base interactions energy: -259.778 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.174 local terms energy: -136.484194 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -377.299471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.299471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.373373 (E_RNA) where: Base-Base interactions energy: -251.641 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.241 local terms energy: -125.491063 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -31.726 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: 377 Temperature: 1.100000 Total energy: -379.532180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.532180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.545017 (E_RNA) where: Base-Base interactions energy: -253.483 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.558 local terms energy: -125.504747 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -345.774773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.774773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.801514 (E_RNA) where: Base-Base interactions energy: -231.884 where: short stacking energy: -115.461 Base-Backbone interact. energy: 1.606 local terms energy: -115.523582 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -314.701800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.701800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.901844 (E_RNA) where: Base-Base interactions energy: -201.233 where: short stacking energy: -93.913 Base-Backbone interact. energy: 1.572 local terms energy: -115.240679 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -27.261 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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -291.306426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.306426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.543172 (E_RNA) where: Base-Base interactions energy: -190.504 where: short stacking energy: -90.254 Base-Backbone interact. energy: -1.469 local terms energy: -99.570667 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -17.633 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -290.378827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.378827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.482500 (E_RNA) where: Base-Base interactions energy: -180.418 where: short stacking energy: -88.747 Base-Backbone interact. energy: -1.084 local terms energy: -108.980273 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -21.665 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: 377 Temperature: 1.350000 Total energy: -256.222195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.222195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.534089 (E_RNA) where: Base-Base interactions energy: -164.587 where: short stacking energy: -82.295 Base-Backbone interact. energy: -0.492 local terms energy: -91.454914 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -405.827613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.827613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.827613 (E_RNA) where: Base-Base interactions energy: -271.974 where: short stacking energy: -130.067 Base-Backbone interact. energy: -0.861 local terms energy: -132.993090 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -399.611035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.611035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.664970 (E_RNA) where: Base-Base interactions energy: -264.761 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.300 local terms energy: -134.604183 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -395.893070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.893070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.067391 (E_RNA) where: Base-Base interactions energy: -270.069 where: short stacking energy: -127.861 Base-Backbone interact. energy: -1.024 local terms energy: -124.974169 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -383.976023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.976023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.077194 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -122.949 Base-Backbone interact. energy: -0.803 local terms energy: -119.994529 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -376.538555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.538555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.540697 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -116.529 Base-Backbone interact. energy: -0.135 local terms energy: -128.495780 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -38.951 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -327.635001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.635001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.796140 (E_RNA) where: Base-Base interactions energy: -214.956 where: short stacking energy: -97.157 Base-Backbone interact. energy: -1.094 local terms energy: -111.746554 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -319.135225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.135225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.141440 (E_RNA) where: Base-Base interactions energy: -202.764 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.143 local terms energy: -116.234226 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -315.925257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.925257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.096589 (E_RNA) where: Base-Base interactions energy: -207.168 where: short stacking energy: -84.279 Base-Backbone interact. energy: -0.062 local terms energy: -108.866172 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -27.379 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: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -276.954387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.954387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.258803 (E_RNA) where: Base-Base interactions energy: -175.053 where: short stacking energy: -79.146 Base-Backbone interact. energy: -0.205 local terms energy: -102.000575 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -278.142836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.142836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.234318 (E_RNA) where: Base-Base interactions energy: -190.270 where: short stacking energy: -90.033 Base-Backbone interact. energy: 0.735 local terms energy: -88.699481 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -400.806922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.806922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.889951 (E_RNA) where: Base-Base interactions energy: -271.834 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.981 local terms energy: -128.075065 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -402.411627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.411627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.463439 (E_RNA) where: Base-Base interactions energy: -270.655 where: short stacking energy: -132.950 Base-Backbone interact. energy: -0.056 local terms energy: -131.752453 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -39.707 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -396.077323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.077323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.100683 (E_RNA) where: Base-Base interactions energy: -275.579 where: short stacking energy: -122.781 Base-Backbone interact. energy: -0.395 local terms energy: -120.126944 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -32.487 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -388.902804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.902804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.981613 (E_RNA) where: Base-Base interactions energy: -259.222 where: short stacking energy: -119.050 Base-Backbone interact. energy: -0.424 local terms energy: -129.335289 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -32.343 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -380.238553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.238553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.270704 (E_RNA) where: Base-Base interactions energy: -253.606 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.059 local terms energy: -126.606481 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -30.768 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: 379 Temperature: 1.150000 Total energy: -341.219889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.219889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.238115 (E_RNA) where: Base-Base interactions energy: -237.092 where: short stacking energy: -110.344 Base-Backbone interact. energy: -0.275 local terms energy: -103.871182 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -30.920 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -350.889477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.889477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.900212 (E_RNA) where: Base-Base interactions energy: -241.088 where: short stacking energy: -110.219 Base-Backbone interact. energy: 0.771 local terms energy: -110.583483 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -30.424 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: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -299.008497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.008497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.381432 (E_RNA) where: Base-Base interactions energy: -196.367 where: short stacking energy: -101.273 Base-Backbone interact. energy: -1.515 local terms energy: -101.498960 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -268.095026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.095026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.121837 (E_RNA) where: Base-Base interactions energy: -177.623 where: short stacking energy: -83.026 Base-Backbone interact. energy: 5.835 local terms energy: -96.334366 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -270.742626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.742626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.912747 (E_RNA) where: Base-Base interactions energy: -178.097 where: short stacking energy: -86.546 Base-Backbone interact. energy: -0.117 local terms energy: -92.699030 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -23.492 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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -402.527287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.527287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.546222 (E_RNA) where: Base-Base interactions energy: -274.261 where: short stacking energy: -128.545 Base-Backbone interact. energy: -0.307 local terms energy: -127.978651 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -36.886 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: 380 Temperature: 0.950000 Total energy: -395.571840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.571840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.673727 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -130.257 Base-Backbone interact. energy: -0.159 local terms energy: -126.886570 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -387.670950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.670950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.781306 (E_RNA) where: Base-Base interactions energy: -267.057 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.298 local terms energy: -120.426263 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -36.596 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: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -359.575153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.575153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.750188 (E_RNA) where: Base-Base interactions energy: -248.333 where: short stacking energy: -126.091 Base-Backbone interact. energy: -0.024 local terms energy: -111.393111 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -363.975356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.975356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.128063 (E_RNA) where: Base-Base interactions energy: -239.327 where: short stacking energy: -113.757 Base-Backbone interact. energy: -0.037 local terms energy: -124.763578 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -357.124046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.124046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.145976 (E_RNA) where: Base-Base interactions energy: -237.123 where: short stacking energy: -107.165 Base-Backbone interact. energy: -0.845 local terms energy: -119.178471 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -32.010 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -333.641202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.641202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.692979 (E_RNA) where: Base-Base interactions energy: -232.811 where: short stacking energy: -105.439 Base-Backbone interact. energy: -0.028 local terms energy: -100.854069 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -297.701913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.701913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.951812 (E_RNA) where: Base-Base interactions energy: -197.231 where: short stacking energy: -93.151 Base-Backbone interact. energy: -0.457 local terms energy: -100.263335 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -24.085 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -284.960228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.960228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.013813 (E_RNA) where: Base-Base interactions energy: -175.475 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.030 local terms energy: -109.509195 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -276.634090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.634090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.767217 (E_RNA) where: Base-Base interactions energy: -173.985 where: short stacking energy: -81.806 Base-Backbone interact. energy: -0.817 local terms energy: -101.964974 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -408.351710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.351710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.480931 (E_RNA) where: Base-Base interactions energy: -279.413 where: short stacking energy: -132.092 Base-Backbone interact. energy: -1.161 local terms energy: -127.906454 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -35.892 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -398.336154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.336154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.431228 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.678 local terms energy: -133.736968 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -40.612 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -395.917332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.917332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.964195 (E_RNA) where: Base-Base interactions energy: -263.445 where: short stacking energy: -133.471 Base-Backbone interact. energy: -0.220 local terms energy: -132.299107 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -361.510228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.510228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.634280 (E_RNA) where: Base-Base interactions energy: -237.581 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.492 local terms energy: -123.561864 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -352.343629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.343629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.370250 (E_RNA) where: Base-Base interactions energy: -236.809 where: short stacking energy: -111.251 Base-Backbone interact. energy: -0.246 local terms energy: -115.315944 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -31.433 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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -345.975704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.975704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.012687 (E_RNA) where: Base-Base interactions energy: -230.480 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.752 local terms energy: -114.780363 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -27.708 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -309.839510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.839510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.088444 (E_RNA) where: Base-Base interactions energy: -209.174 where: short stacking energy: -93.303 Base-Backbone interact. energy: 0.472 local terms energy: -101.386233 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -302.881279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.881279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.609429 (E_RNA) where: Base-Base interactions energy: -191.083 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.640 local terms energy: -111.886381 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -27.315 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -281.998913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.998913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.259524 (E_RNA) where: Base-Base interactions energy: -189.703 where: short stacking energy: -81.537 Base-Backbone interact. energy: 0.884 local terms energy: -93.440521 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -299.688024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.688024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.874482 (E_RNA) where: Base-Base interactions energy: -198.071 where: short stacking energy: -93.674 Base-Backbone interact. energy: 0.608 local terms energy: -102.411014 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -406.694024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.694024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.727592 (E_RNA) where: Base-Base interactions energy: -272.311 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.708 local terms energy: -133.708643 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -37.849 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -394.969911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.969911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.977905 (E_RNA) where: Base-Base interactions energy: -265.834 where: short stacking energy: -125.150 Base-Backbone interact. energy: -1.450 local terms energy: -127.694261 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -390.928168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.928168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.318563 (E_RNA) where: Base-Base interactions energy: -267.269 where: short stacking energy: -125.437 Base-Backbone interact. energy: 0.133 local terms energy: -124.183001 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -37.969 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -374.616010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.616010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.682810 (E_RNA) where: Base-Base interactions energy: -252.340 where: short stacking energy: -110.566 Base-Backbone interact. energy: -0.733 local terms energy: -121.610098 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -37.473 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -379.012872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.012872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.042703 (E_RNA) where: Base-Base interactions energy: -262.658 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.464 local terms energy: -115.921409 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -31.522 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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -373.289578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.289578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.334828 (E_RNA) where: Base-Base interactions energy: -253.075 where: short stacking energy: -119.817 Base-Backbone interact. energy: 1.539 local terms energy: -121.798612 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -32.904 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: 382 Temperature: 1.200000 Total energy: -318.548142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.548142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.706106 (E_RNA) where: Base-Base interactions energy: -221.691 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.774 local terms energy: -96.241269 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -283.034168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.034168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.035422 (E_RNA) where: Base-Base interactions energy: -182.365 where: short stacking energy: -84.576 Base-Backbone interact. energy: -0.236 local terms energy: -100.434535 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -291.148548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.148548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.304286 (E_RNA) where: Base-Base interactions energy: -194.219 where: short stacking energy: -97.784 Base-Backbone interact. energy: -0.011 local terms energy: -97.074611 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -281.474589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.474589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.544344 (E_RNA) where: Base-Base interactions energy: -183.851 where: short stacking energy: -83.218 Base-Backbone interact. energy: -0.184 local terms energy: -97.508549 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -19.760 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: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -409.019401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.019401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.085722 (E_RNA) where: Base-Base interactions energy: -273.328 where: short stacking energy: -125.149 Base-Backbone interact. energy: -2.290 local terms energy: -133.467234 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -38.690 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -375.150823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.150823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.151397 (E_RNA) where: Base-Base interactions energy: -248.625 where: short stacking energy: -119.929 Base-Backbone interact. energy: -0.825 local terms energy: -125.700480 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -388.169344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.169344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.216990 (E_RNA) where: Base-Base interactions energy: -276.005 where: short stacking energy: -130.706 Base-Backbone interact. energy: -1.391 local terms energy: -110.820832 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -36.510 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: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -360.299564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.299564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.299564 (E_RNA) where: Base-Base interactions energy: -237.038 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.701 local terms energy: -122.561358 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.100000 Total energy: -378.236600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.236600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.271518 (E_RNA) where: Base-Base interactions energy: -255.812 where: short stacking energy: -115.083 Base-Backbone interact. energy: -1.801 local terms energy: -120.658847 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -371.604880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.604880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.740581 (E_RNA) where: Base-Base interactions energy: -253.274 where: short stacking energy: -118.609 Base-Backbone interact. energy: 0.197 local terms energy: -118.663967 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -293.638472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.638472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.857388 (E_RNA) where: Base-Base interactions energy: -197.814 where: short stacking energy: -103.506 Base-Backbone interact. energy: -0.063 local terms energy: -95.980326 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -22.739 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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -296.002189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.002189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.002189 (E_RNA) where: Base-Base interactions energy: -189.979 where: short stacking energy: -78.673 Base-Backbone interact. energy: -0.924 local terms energy: -105.099451 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -288.662859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.662859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.701530 (E_RNA) where: Base-Base interactions energy: -184.532 where: short stacking energy: -98.189 Base-Backbone interact. energy: 0.234 local terms energy: -104.403957 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -26.139 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: 383 Temperature: 1.350000 Total energy: -264.936952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.936952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.416010 (E_RNA) where: Base-Base interactions energy: -171.518 where: short stacking energy: -87.139 Base-Backbone interact. energy: -0.235 local terms energy: -93.662525 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -19.696 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: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -387.537461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.537461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.537461 (E_RNA) where: Base-Base interactions energy: -259.407 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.338 local terms energy: -127.792507 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -34.180 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: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -395.396481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.396481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.405648 (E_RNA) where: Base-Base interactions energy: -265.870 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.232 local terms energy: -129.304102 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -37.768 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: 384 Temperature: 1.000000 Total energy: -366.449693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.449693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.529867 (E_RNA) where: Base-Base interactions energy: -246.629 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.106 local terms energy: -119.795396 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -31.257 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: 384 Temperature: 1.050000 Total energy: -366.726749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.726749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.908193 (E_RNA) where: Base-Base interactions energy: -241.969 where: short stacking energy: -118.946 Base-Backbone interact. energy: -0.184 local terms energy: -124.755704 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -36.172 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -385.361671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.361671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.421984 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -125.336 Base-Backbone interact. energy: -0.003 local terms energy: -127.765376 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -38.703 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -376.363233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.363233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.366853 (E_RNA) where: Base-Base interactions energy: -242.853 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.977 local terms energy: -132.536394 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.573 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -313.441158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.441158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.460330 (E_RNA) where: Base-Base interactions energy: -213.919 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.099 local terms energy: -99.443035 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -304.280907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.280907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.458030 (E_RNA) where: Base-Base interactions energy: -203.289 where: short stacking energy: -84.798 Base-Backbone interact. energy: -0.827 local terms energy: -100.342576 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -21.403 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: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -319.520389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.520389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.557613 (E_RNA) where: Base-Base interactions energy: -213.322 where: short stacking energy: -106.576 Base-Backbone interact. energy: -0.326 local terms energy: -105.910069 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -314.771377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.771377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.850951 (E_RNA) where: Base-Base interactions energy: -209.208 where: short stacking energy: -100.812 Base-Backbone interact. energy: -0.159 local terms energy: -105.484255 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -30.375 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: 385 Temperature: 0.900000 Total energy: -393.130211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.130211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.158112 (E_RNA) where: Base-Base interactions energy: -267.206 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.238 local terms energy: -125.714609 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -36.280 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: 385 Temperature: 0.950000 Total energy: -400.552390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.552390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.607861 (E_RNA) where: Base-Base interactions energy: -269.864 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.092 local terms energy: -130.652741 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -39.125 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -381.759504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.759504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.970166 (E_RNA) where: Base-Base interactions energy: -251.366 where: short stacking energy: -121.230 Base-Backbone interact. energy: -0.090 local terms energy: -130.513932 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -395.047458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.047458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.070356 (E_RNA) where: Base-Base interactions energy: -269.848 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.174 local terms energy: -125.048059 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -40.327 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -336.663348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.663348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.695190 (E_RNA) where: Base-Base interactions energy: -225.050 where: short stacking energy: -108.941 Base-Backbone interact. energy: -0.444 local terms energy: -111.201523 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -33.262 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -371.177746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.177746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.261146 (E_RNA) where: Base-Base interactions energy: -252.944 where: short stacking energy: -123.924 Base-Backbone interact. energy: -0.110 local terms energy: -118.207392 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -320.628940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.628940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.745726 (E_RNA) where: Base-Base interactions energy: -209.258 where: short stacking energy: -103.090 Base-Backbone interact. energy: -0.023 local terms energy: -111.464340 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -287.562689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.562689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.598306 (E_RNA) where: Base-Base interactions energy: -190.985 where: short stacking energy: -85.698 Base-Backbone interact. energy: 0.420 local terms energy: -97.033293 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -17.237 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: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -322.545138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.545138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.703489 (E_RNA) where: Base-Base interactions energy: -219.308 where: short stacking energy: -97.240 Base-Backbone interact. energy: -0.007 local terms energy: -103.388398 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -29.700 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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -258.471796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.471796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.799381 (E_RNA) where: Base-Base interactions energy: -166.342 where: short stacking energy: -88.191 Base-Backbone interact. energy: -1.326 local terms energy: -91.131187 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -401.802851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.802851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.876499 (E_RNA) where: Base-Base interactions energy: -264.746 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.631 local terms energy: -136.499197 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.785 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -406.471007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.471007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.571431 (E_RNA) where: Base-Base interactions energy: -272.602 where: short stacking energy: -131.050 Base-Backbone interact. energy: -0.784 local terms energy: -133.186011 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -36.764 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: 386 Temperature: 1.000000 Total energy: -394.821606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.821606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.821606 (E_RNA) where: Base-Base interactions energy: -274.530 where: short stacking energy: -134.040 Base-Backbone interact. energy: -0.647 local terms energy: -119.644686 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -355.310369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.310369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.429854 (E_RNA) where: Base-Base interactions energy: -243.998 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.031 local terms energy: -111.401249 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -357.269072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.269072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.365415 (E_RNA) where: Base-Base interactions energy: -238.066 where: short stacking energy: -113.091 Base-Backbone interact. energy: -0.001 local terms energy: -119.298785 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -358.045945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.045945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.130725 (E_RNA) where: Base-Base interactions energy: -239.293 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.553 local terms energy: -118.285231 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -321.038344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.038344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.054148 (E_RNA) where: Base-Base interactions energy: -212.400 where: short stacking energy: -106.397 Base-Backbone interact. energy: -0.732 local terms energy: -107.921749 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -29.290 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: 386 Temperature: 1.250000 Total energy: -301.724031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.724031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.776374 (E_RNA) where: Base-Base interactions energy: -204.100 where: short stacking energy: -93.772 Base-Backbone interact. energy: -0.685 local terms energy: -96.991389 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -306.317708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.317708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.941907 (E_RNA) where: Base-Base interactions energy: -201.009 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.041 local terms energy: -105.891650 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -260.862114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.862114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.993574 (E_RNA) where: Base-Base interactions energy: -175.444 where: short stacking energy: -88.625 Base-Backbone interact. energy: -1.064 local terms energy: -84.485054 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -406.623257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.623257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.649647 (E_RNA) where: Base-Base interactions energy: -268.482 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.899 local terms energy: -137.268958 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -39.767 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -399.015542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.015542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.019369 (E_RNA) where: Base-Base interactions energy: -273.222 where: short stacking energy: -133.932 Base-Backbone interact. energy: -0.231 local terms energy: -125.566236 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -390.886608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.886608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.906722 (E_RNA) where: Base-Base interactions energy: -262.316 where: short stacking energy: -124.834 Base-Backbone interact. energy: -0.160 local terms energy: -128.430760 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -35.204 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -384.597683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.597683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.676321 (E_RNA) where: Base-Base interactions energy: -259.506 where: short stacking energy: -120.378 Base-Backbone interact. energy: -0.028 local terms energy: -125.142846 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -34.792 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: 387 Temperature: 1.100000 Total energy: -363.594359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.594359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.712302 (E_RNA) where: Base-Base interactions energy: -244.459 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.241 local terms energy: -119.012629 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -34.291 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: 387 Temperature: 1.150000 Total energy: -333.492228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.492228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.624622 (E_RNA) where: Base-Base interactions energy: -217.544 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.106 local terms energy: -115.974366 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -339.591869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.591869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.675168 (E_RNA) where: Base-Base interactions energy: -227.865 where: short stacking energy: -116.989 Base-Backbone interact. energy: -0.221 local terms energy: -111.589102 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -32.722 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: 387 Temperature: 1.250000 Total energy: -314.188297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.188297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.301114 (E_RNA) where: Base-Base interactions energy: -213.301 where: short stacking energy: -96.806 Base-Backbone interact. energy: -0.496 local terms energy: -100.504098 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -25.866 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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -307.181051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.181051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.266310 (E_RNA) where: Base-Base interactions energy: -202.446 where: short stacking energy: -94.604 Base-Backbone interact. energy: -0.073 local terms energy: -104.747629 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -22.120 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: 387 Temperature: 1.350000 Total energy: -267.716989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.716989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.292613 (E_RNA) where: Base-Base interactions energy: -165.025 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.706 local terms energy: -102.561015 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -407.633160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.633160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.692924 (E_RNA) where: Base-Base interactions energy: -273.344 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.217 local terms energy: -134.131332 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -38.316 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -402.835194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.835194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.941921 (E_RNA) where: Base-Base interactions energy: -267.736 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.201 local terms energy: -135.004388 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -399.186184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.186184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.264957 (E_RNA) where: Base-Base interactions energy: -272.335 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.304 local terms energy: -126.625967 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -378.435189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.435189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.518091 (E_RNA) where: Base-Base interactions energy: -260.287 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.634 local terms energy: -117.597189 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -31.978 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: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -342.048278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.048278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.115957 (E_RNA) where: Base-Base interactions energy: -232.074 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.455 local terms energy: -109.586665 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -29.342 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -341.286883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.286883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.383691 (E_RNA) where: Base-Base interactions energy: -230.147 where: short stacking energy: -114.217 Base-Backbone interact. energy: -0.888 local terms energy: -110.348904 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -33.852 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -334.833887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.833887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.028629 (E_RNA) where: Base-Base interactions energy: -231.959 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.101 local terms energy: -102.968888 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -31.076 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: 388 Temperature: 1.250000 Total energy: -331.028480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.028480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.198788 (E_RNA) where: Base-Base interactions energy: -227.491 where: short stacking energy: -106.825 Base-Backbone interact. energy: -0.445 local terms energy: -103.262953 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -282.253689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.253689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.267374 (E_RNA) where: Base-Base interactions energy: -187.889 where: short stacking energy: -83.562 Base-Backbone interact. energy: -0.116 local terms energy: -94.262953 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -24.275 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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -288.223508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.223508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.237028 (E_RNA) where: Base-Base interactions energy: -186.884 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.059 local terms energy: -101.294284 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -25.562 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: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -408.982234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.982234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.050907 (E_RNA) where: Base-Base interactions energy: -273.673 where: short stacking energy: -136.276 Base-Backbone interact. energy: -1.063 local terms energy: -134.315405 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -395.307700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.307700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.448660 (E_RNA) where: Base-Base interactions energy: -263.329 where: short stacking energy: -138.303 Base-Backbone interact. energy: -1.825 local terms energy: -130.294729 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -395.042296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.042296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.092997 (E_RNA) where: Base-Base interactions energy: -262.887 where: short stacking energy: -133.409 Base-Backbone interact. energy: -0.250 local terms energy: -131.956612 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -375.133262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.133262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.179896 (E_RNA) where: Base-Base interactions energy: -257.773 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.235 local terms energy: -117.171818 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -35.456 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: 389 Temperature: 1.100000 Total energy: -346.633826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.633826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.702957 (E_RNA) where: Base-Base interactions energy: -232.751 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.417 local terms energy: -113.534654 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -338.170992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.170992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.195471 (E_RNA) where: Base-Base interactions energy: -226.110 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.237 local terms energy: -111.848475 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -324.942812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.942812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.130850 (E_RNA) where: Base-Base interactions energy: -221.549 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.972 local terms energy: -102.609134 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -315.002175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.002175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.068915 (E_RNA) where: Base-Base interactions energy: -211.659 where: short stacking energy: -95.577 Base-Backbone interact. energy: -0.210 local terms energy: -103.199522 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -21.130 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: 389 Temperature: 1.300000 Total energy: -306.680720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.680720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.990698 (E_RNA) where: Base-Base interactions energy: -194.889 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.100 local terms energy: -112.001647 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -32.124 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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -285.320307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.320307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.411849 (E_RNA) where: Base-Base interactions energy: -197.723 where: short stacking energy: -89.610 Base-Backbone interact. energy: -1.193 local terms energy: -86.496512 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -408.409560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.409560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.568793 (E_RNA) where: Base-Base interactions energy: -274.864 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.438 local terms energy: -133.266312 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -36.641 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: 390 Temperature: 0.950000 Total energy: -370.595451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.595451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.725311 (E_RNA) where: Base-Base interactions energy: -251.545 where: short stacking energy: -113.472 Base-Backbone interact. energy: -0.557 local terms energy: -118.622836 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -31.965 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: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -387.637601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.637601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.648075 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.577 local terms energy: -122.568777 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -36.511 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: 390 Temperature: 1.050000 Total energy: -377.964921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.964921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.070500 (E_RNA) where: Base-Base interactions energy: -243.617 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.883 local terms energy: -133.570912 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -351.140761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.140761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.231688 (E_RNA) where: Base-Base interactions energy: -243.762 where: short stacking energy: -101.752 Base-Backbone interact. energy: -0.456 local terms energy: -107.013812 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -31.145 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -314.142739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.142739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.437195 (E_RNA) where: Base-Base interactions energy: -208.575 where: short stacking energy: -100.190 Base-Backbone interact. energy: -0.544 local terms energy: -105.318439 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -27.813 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -324.239403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.239403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.246710 (E_RNA) where: Base-Base interactions energy: -217.962 where: short stacking energy: -99.994 Base-Backbone interact. energy: 2.619 local terms energy: -108.904531 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -312.381063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.381063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.785458 (E_RNA) where: Base-Base interactions energy: -215.550 where: short stacking energy: -94.725 Base-Backbone interact. energy: 0.389 local terms energy: -97.624202 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -24.644 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -287.071814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.071814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.285096 (E_RNA) where: Base-Base interactions energy: -189.781 where: short stacking energy: -87.288 Base-Backbone interact. energy: -0.048 local terms energy: -97.455978 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -25.971 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -294.858053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.858053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.009140 (E_RNA) where: Base-Base interactions energy: -199.196 where: short stacking energy: -82.954 Base-Backbone interact. energy: -1.016 local terms energy: -94.796870 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -406.401105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.401105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.490753 (E_RNA) where: Base-Base interactions energy: -272.793 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.824 local terms energy: -132.873733 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -394.940711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.940711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.143613 (E_RNA) where: Base-Base interactions energy: -269.808 where: short stacking energy: -136.248 Base-Backbone interact. energy: -0.821 local terms energy: -124.514382 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -353.871768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.871768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.897292 (E_RNA) where: Base-Base interactions energy: -239.549 where: short stacking energy: -115.194 Base-Backbone interact. energy: 0.147 local terms energy: -114.494478 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -26.088 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: 391 Temperature: 1.050000 Total energy: -379.179537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.179537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.180974 (E_RNA) where: Base-Base interactions energy: -249.269 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.793 local terms energy: -129.119795 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -353.688790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.688790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.727563 (E_RNA) where: Base-Base interactions energy: -237.899 where: short stacking energy: -105.438 Base-Backbone interact. energy: -0.599 local terms energy: -115.229810 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -27.890 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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -353.652913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.652913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.755578 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -110.844 Base-Backbone interact. energy: -0.555 local terms energy: -121.543169 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -30.255 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: 391 Temperature: 1.200000 Total energy: -305.317976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.317976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.360338 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -86.807 Base-Backbone interact. energy: 1.237 local terms energy: -99.411084 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -19.125 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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -301.811249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.811249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.034111 (E_RNA) where: Base-Base interactions energy: -201.183 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.046 local terms energy: -100.805872 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -9.994 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -273.393796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.393796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.484861 (E_RNA) where: Base-Base interactions energy: -180.268 where: short stacking energy: -78.017 Base-Backbone interact. energy: -0.872 local terms energy: -92.344537 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -275.433318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.433318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.658163 (E_RNA) where: Base-Base interactions energy: -181.996 where: short stacking energy: -95.076 Base-Backbone interact. energy: -0.275 local terms energy: -93.387259 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -20.767 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: 392 Temperature: 0.900000 Total energy: -398.948074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.948074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.012932 (E_RNA) where: Base-Base interactions energy: -280.557 where: short stacking energy: -119.725 Base-Backbone interact. energy: -0.303 local terms energy: -118.153151 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -35.233 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: 392 Temperature: 0.950000 Total energy: -398.559060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.559060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.764221 (E_RNA) where: Base-Base interactions energy: -268.276 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.466 local terms energy: -130.022349 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -367.617407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.617407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.954629 (E_RNA) where: Base-Base interactions energy: -252.255 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.102 local terms energy: -115.597301 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -353.466185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.466185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.627649 (E_RNA) where: Base-Base interactions energy: -238.753 where: short stacking energy: -112.444 Base-Backbone interact. energy: -0.685 local terms energy: -114.189558 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -29.722 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: 392 Temperature: 1.100000 Total energy: -346.469179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.469179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.483700 (E_RNA) where: Base-Base interactions energy: -223.822 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.610 local terms energy: -122.052076 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -349.375315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.375315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.542042 (E_RNA) where: Base-Base interactions energy: -237.777 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.644 local terms energy: -111.121040 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -308.767480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.767480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.126414 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.862 local terms energy: -101.544868 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -319.734430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.734430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.824591 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -97.954 Base-Backbone interact. energy: -0.121 local terms energy: -103.597152 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -28.738 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: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -243.762154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.762154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.913364 (E_RNA) where: Base-Base interactions energy: -160.364 where: short stacking energy: -79.059 Base-Backbone interact. energy: -0.106 local terms energy: -83.443758 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -13.600 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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -249.832328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.832328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.017868 (E_RNA) where: Base-Base interactions energy: -158.867 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.257 local terms energy: -90.893980 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -407.848947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.848947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.899080 (E_RNA) where: Base-Base interactions energy: -270.209 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.149 local terms energy: -137.540496 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -38.014 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -400.998405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.998405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.035116 (E_RNA) where: Base-Base interactions energy: -266.738 where: short stacking energy: -122.774 Base-Backbone interact. energy: -1.185 local terms energy: -133.112801 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -39.775 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: 393 Temperature: 1.000000 Total energy: -389.203554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.203554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.225388 (E_RNA) where: Base-Base interactions energy: -267.412 where: short stacking energy: -122.522 Base-Backbone interact. energy: -1.036 local terms energy: -120.777219 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -35.649 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: 393 Temperature: 1.050000 Total energy: -374.538990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.538990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.640323 (E_RNA) where: Base-Base interactions energy: -244.834 where: short stacking energy: -120.508 Base-Backbone interact. energy: 0.486 local terms energy: -130.292821 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -343.874367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.874367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.879091 (E_RNA) where: Base-Base interactions energy: -233.604 where: short stacking energy: -107.186 Base-Backbone interact. energy: -0.339 local terms energy: -109.936025 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -31.919 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: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -346.013239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.013239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.043607 (E_RNA) where: Base-Base interactions energy: -231.406 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.833 local terms energy: -113.803852 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -26.844 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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -322.941491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.941491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.149771 (E_RNA) where: Base-Base interactions energy: -204.654 where: short stacking energy: -102.620 Base-Backbone interact. energy: -1.563 local terms energy: -116.933008 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -276.795699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.795699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.858929 (E_RNA) where: Base-Base interactions energy: -172.821 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.392 local terms energy: -103.645316 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -21.309 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: 393 Temperature: 1.300000 Total energy: -311.230867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.230867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.305195 (E_RNA) where: Base-Base interactions energy: -215.579 where: short stacking energy: -92.693 Base-Backbone interact. energy: -0.085 local terms energy: -95.640901 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -231.679530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.679530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.989938 (E_RNA) where: Base-Base interactions energy: -149.985 where: short stacking energy: -71.546 Base-Backbone interact. energy: -1.197 local terms energy: -80.807574 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -406.662261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.662261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.757130 (E_RNA) where: Base-Base interactions energy: -270.286 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.365 local terms energy: -136.106303 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -402.570418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.570418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.974647 (E_RNA) where: Base-Base interactions energy: -273.158 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.078 local terms energy: -129.739334 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -386.832673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.832673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.906240 (E_RNA) where: Base-Base interactions energy: -261.206 where: short stacking energy: -130.057 Base-Backbone interact. energy: -0.170 local terms energy: -125.530341 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -377.775573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.775573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.844217 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.001 local terms energy: -117.424251 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -346.772656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.772656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.914681 (E_RNA) where: Base-Base interactions energy: -229.750 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.261 local terms energy: -116.904285 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -349.251585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.251585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.846944 (E_RNA) where: Base-Base interactions energy: -233.783 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.314 local terms energy: -115.749738 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -314.774915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.774915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.821049 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -104.153 Base-Backbone interact. energy: -0.372 local terms energy: -97.176227 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -24.958 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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -294.766254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.766254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.910107 (E_RNA) where: Base-Base interactions energy: -183.899 where: short stacking energy: -95.352 Base-Backbone interact. energy: -0.738 local terms energy: -110.273953 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -25.576 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -304.601444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.601444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.688543 (E_RNA) where: Base-Base interactions energy: -210.939 where: short stacking energy: -96.050 Base-Backbone interact. energy: 2.177 local terms energy: -95.926239 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -238.947969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.947969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.279822 (E_RNA) where: Base-Base interactions energy: -146.798 where: short stacking energy: -71.602 Base-Backbone interact. energy: 1.052 local terms energy: -93.534371 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -15.794 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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -404.792386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.792386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.795729 (E_RNA) where: Base-Base interactions energy: -270.398 where: short stacking energy: -129.975 Base-Backbone interact. energy: -1.583 local terms energy: -132.814258 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -38.887 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: 395 Temperature: 0.950000 Total energy: -396.401733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.401733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.466628 (E_RNA) where: Base-Base interactions energy: -271.675 where: short stacking energy: -117.361 Base-Backbone interact. energy: -0.085 local terms energy: -124.706978 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -393.665349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.665349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.816219 (E_RNA) where: Base-Base interactions energy: -264.684 where: short stacking energy: -122.407 Base-Backbone interact. energy: -0.494 local terms energy: -128.638203 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -359.754978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.754978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.770657 (E_RNA) where: Base-Base interactions energy: -244.132 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.630 local terms energy: -115.008677 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -30.739 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: 395 Temperature: 1.100000 Total energy: -329.693123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.693123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.052449 (E_RNA) where: Base-Base interactions energy: -210.405 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.184 local terms energy: -119.462893 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -332.325485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.325485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.621179 (E_RNA) where: Base-Base interactions energy: -221.892 where: short stacking energy: -108.620 Base-Backbone interact. energy: 0.452 local terms energy: -111.181856 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -341.722818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.722818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.803381 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -110.494 Base-Backbone interact. energy: -1.379 local terms energy: -105.341812 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -31.384 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: 395 Temperature: 1.250000 Total energy: -288.871075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.871075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.072629 (E_RNA) where: Base-Base interactions energy: -195.721 where: short stacking energy: -103.248 Base-Backbone interact. energy: 0.718 local terms energy: -94.069679 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -23.237 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -290.358169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.358169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.382637 (E_RNA) where: Base-Base interactions energy: -198.266 where: short stacking energy: -92.138 Base-Backbone interact. energy: -1.143 local terms energy: -90.973664 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -24.789 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: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -255.839711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.839711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.258491 (E_RNA) where: Base-Base interactions energy: -155.984 where: short stacking energy: -79.117 Base-Backbone interact. energy: -0.069 local terms energy: -100.205029 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -403.978830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.978830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.144847 (E_RNA) where: Base-Base interactions energy: -270.173 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.872 local terms energy: -133.100019 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.346 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -394.943371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.943371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.943371 (E_RNA) where: Base-Base interactions energy: -262.826 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.590 local terms energy: -131.527559 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (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: 396 Temperature: 1.000000 Total energy: -392.416570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.540110 (E_RNA) where: Base-Base interactions energy: -269.096 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.003 local terms energy: -123.440518 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -35.647 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: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -364.848465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.848465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.097200 (E_RNA) where: Base-Base interactions energy: -241.681 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.270 local terms energy: -123.146223 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -367.063250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.063250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.066343 (E_RNA) where: Base-Base interactions energy: -248.516 where: short stacking energy: -125.336 Base-Backbone interact. energy: -0.009 local terms energy: -118.540983 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -354.588987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.588987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.602060 (E_RNA) where: Base-Base interactions energy: -241.095 where: short stacking energy: -122.724 Base-Backbone interact. energy: -0.018 local terms energy: -113.489347 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -344.184500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.184500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.287071 (E_RNA) where: Base-Base interactions energy: -231.640 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.472 local terms energy: -112.174772 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -301.312519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.312519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.756721 (E_RNA) where: Base-Base interactions energy: -204.893 where: short stacking energy: -93.182 Base-Backbone interact. energy: 3.427 local terms energy: -100.291204 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -272.715430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.715430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.982956 (E_RNA) where: Base-Base interactions energy: -179.021 where: short stacking energy: -89.582 Base-Backbone interact. energy: 4.104 local terms energy: -98.066251 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -265.272240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.272240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.427458 (E_RNA) where: Base-Base interactions energy: -170.782 where: short stacking energy: -85.802 Base-Backbone interact. energy: -0.372 local terms energy: -94.273395 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -20.940 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: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -405.295340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.295340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.295340 (E_RNA) where: Base-Base interactions energy: -270.539 where: short stacking energy: -123.473 Base-Backbone interact. energy: 1.331 local terms energy: -136.087788 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -404.683979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.683979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.747572 (E_RNA) where: Base-Base interactions energy: -278.156 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.454 local terms energy: -126.137229 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -37.933 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: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -388.424085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.424085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.453893 (E_RNA) where: Base-Base interactions energy: -269.638 where: short stacking energy: -119.873 Base-Backbone interact. energy: 0.820 local terms energy: -119.636504 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -368.934168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.934168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.036372 (E_RNA) where: Base-Base interactions energy: -240.198 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.558 local terms energy: -128.280337 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -35.761 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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -344.606651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.606651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.978463 (E_RNA) where: Base-Base interactions energy: -227.133 where: short stacking energy: -113.453 Base-Backbone interact. energy: -0.027 local terms energy: -117.819220 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -364.927833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.927833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.004727 (E_RNA) where: Base-Base interactions energy: -246.761 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.406 local terms energy: -117.837905 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -35.314 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -294.667749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.667749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.751689 (E_RNA) where: Base-Base interactions energy: -190.328 where: short stacking energy: -87.399 Base-Backbone interact. energy: -1.155 local terms energy: -103.268447 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -23.025 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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -292.506636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.506636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.507821 (E_RNA) where: Base-Base interactions energy: -186.544 where: short stacking energy: -91.131 Base-Backbone interact. energy: -0.439 local terms energy: -105.524456 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -286.594955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.594955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.872263 (E_RNA) where: Base-Base interactions energy: -198.990 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.925 local terms energy: -86.957203 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -274.590877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.590877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.626274 (E_RNA) where: Base-Base interactions energy: -189.216 where: short stacking energy: -82.010 Base-Backbone interact. energy: -0.567 local terms energy: -84.842968 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -16.445 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -406.814083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.814083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.025195 (E_RNA) where: Base-Base interactions energy: -269.530 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.282 local terms energy: -137.213451 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -37.674 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: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -397.590107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.590107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.638299 (E_RNA) where: Base-Base interactions energy: -272.036 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.168 local terms energy: -125.434254 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -37.470 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -391.740145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.740145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.864592 (E_RNA) where: Base-Base interactions energy: -260.293 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.765 local terms energy: -130.807152 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -34.857 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: 398 Temperature: 1.050000 Total energy: -364.784343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.784343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.939560 (E_RNA) where: Base-Base interactions energy: -247.214 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.242 local terms energy: -117.483232 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -332.444006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.444006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.462215 (E_RNA) where: Base-Base interactions energy: -226.619 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.188 local terms energy: -105.654412 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -321.472302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.472302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.472302 (E_RNA) where: Base-Base interactions energy: -210.509 where: short stacking energy: -102.222 Base-Backbone interact. energy: 0.375 local terms energy: -111.337788 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -264.275106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.275106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.286343 (E_RNA) where: Base-Base interactions energy: -182.844 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.190 local terms energy: -81.252670 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -292.105576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.105576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.705751 (E_RNA) where: Base-Base interactions energy: -185.245 where: short stacking energy: -83.246 Base-Backbone interact. energy: 0.005 local terms energy: -107.466248 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -281.959285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.959285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.978327 (E_RNA) where: Base-Base interactions energy: -179.761 where: short stacking energy: -91.283 Base-Backbone interact. energy: -0.161 local terms energy: -102.056787 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -20.600 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -291.038837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.038837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.132636 (E_RNA) where: Base-Base interactions energy: -209.626 where: short stacking energy: -102.799 Base-Backbone interact. energy: -0.297 local terms energy: -81.209347 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -20.989 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: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -412.039067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.039067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.066115 (E_RNA) where: Base-Base interactions energy: -272.212 where: short stacking energy: -133.105 Base-Backbone interact. energy: -0.576 local terms energy: -139.277791 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -396.696645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.696645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.784667 (E_RNA) where: Base-Base interactions energy: -261.556 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.943 local terms energy: -134.285872 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -388.190278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.190278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.591115 (E_RNA) where: Base-Base interactions energy: -271.968 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.969 local terms energy: -115.654222 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -33.561 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: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -360.950160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.950160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.007527 (E_RNA) where: Base-Base interactions energy: -237.823 where: short stacking energy: -121.668 Base-Backbone interact. energy: -0.023 local terms energy: -123.161672 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -36.378 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -369.107257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.107257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.216255 (E_RNA) where: Base-Base interactions energy: -237.502 where: short stacking energy: -118.762 Base-Backbone interact. energy: -1.042 local terms energy: -130.672077 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -285.500774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.500774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.616814 (E_RNA) where: Base-Base interactions energy: -183.902 where: short stacking energy: -86.995 Base-Backbone interact. energy: -0.722 local terms energy: -100.992346 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -318.150615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.150615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.191283 (E_RNA) where: Base-Base interactions energy: -204.584 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.350 local terms energy: -113.256929 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -23.891 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: 399 Temperature: 1.250000 Total energy: -294.020810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.020810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.048701 (E_RNA) where: Base-Base interactions energy: -193.710 where: short stacking energy: -92.712 Base-Backbone interact. energy: -0.637 local terms energy: -99.701444 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -281.935329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.935329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.043574 (E_RNA) where: Base-Base interactions energy: -196.080 where: short stacking energy: -94.727 Base-Backbone interact. energy: -0.524 local terms energy: -85.439645 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -18.039 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: 399 Temperature: 1.350000 Total energy: -288.421956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.421956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.533368 (E_RNA) where: Base-Base interactions energy: -189.260 where: short stacking energy: -83.010 Base-Backbone interact. energy: 0.019 local terms energy: -99.293014 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -25.217 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -411.134518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.134518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.217351 (E_RNA) where: Base-Base interactions energy: -276.346 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.001 local terms energy: -134.870810 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -405.905555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.905555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.045298 (E_RNA) where: Base-Base interactions energy: -271.555 where: short stacking energy: -128.332 Base-Backbone interact. energy: -0.825 local terms energy: -133.665652 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -387.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715050 (E_RNA) where: Base-Base interactions energy: -263.362 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.709 local terms energy: -123.644915 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -36.432 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -371.469876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.469876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.531103 (E_RNA) where: Base-Base interactions energy: -252.393 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.520 local terms energy: -118.618012 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -36.583 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: 400 Temperature: 1.100000 Total energy: -352.046581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.046581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.208237 (E_RNA) where: Base-Base interactions energy: -232.808 where: short stacking energy: -124.095 Base-Backbone interact. energy: -0.156 local terms energy: -119.243839 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -313.701704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.701704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.951938 (E_RNA) where: Base-Base interactions energy: -204.651 where: short stacking energy: -97.541 Base-Backbone interact. energy: -0.809 local terms energy: -108.492488 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -24.691 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: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -305.945544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.945544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.010997 (E_RNA) where: Base-Base interactions energy: -187.479 where: short stacking energy: -95.863 Base-Backbone interact. energy: 0.100 local terms energy: -118.632419 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -28.743 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -315.686712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.686712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.690088 (E_RNA) where: Base-Base interactions energy: -213.711 where: short stacking energy: -103.730 Base-Backbone interact. energy: -0.288 local terms energy: -101.690627 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -279.128590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.128590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.133246 (E_RNA) where: Base-Base interactions energy: -183.016 where: short stacking energy: -94.251 Base-Backbone interact. energy: -2.006 local terms energy: -94.112142 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -22.454 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: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -264.573420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.573420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.894317 (E_RNA) where: Base-Base interactions energy: -177.039 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.930 local terms energy: -86.924745 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -21.281 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -410.943950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.943950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.962829 (E_RNA) where: Base-Base interactions energy: -279.424 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.872 local terms energy: -130.667541 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -397.398719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.398719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.398719 (E_RNA) where: Base-Base interactions energy: -264.905 where: short stacking energy: -134.579 Base-Backbone interact. energy: -0.230 local terms energy: -132.263845 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -39.353 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -385.976349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.976349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.125020 (E_RNA) where: Base-Base interactions energy: -270.064 where: short stacking energy: -116.017 Base-Backbone interact. energy: -0.029 local terms energy: -116.032073 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -354.423173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.423173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.455182 (E_RNA) where: Base-Base interactions energy: -231.304 where: short stacking energy: -104.091 Base-Backbone interact. energy: -0.106 local terms energy: -123.045133 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -30.124 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: 401 Temperature: 1.100000 Total energy: -374.735006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.735006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.044316 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -115.914 Base-Backbone interact. energy: -1.738 local terms energy: -119.669530 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -327.996138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.996138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.010323 (E_RNA) where: Base-Base interactions energy: -217.850 where: short stacking energy: -105.213 Base-Backbone interact. energy: -0.445 local terms energy: -109.715558 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -29.158 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: 401 Temperature: 1.200000 Total energy: -318.650959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.650959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.736442 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -94.763 Base-Backbone interact. energy: -1.113 local terms energy: -109.779962 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -23.216 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: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -347.703464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.703464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.718744 (E_RNA) where: Base-Base interactions energy: -232.313 where: short stacking energy: -110.878 Base-Backbone interact. energy: -1.292 local terms energy: -114.113783 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -36.045 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -306.264164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.264164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.740745 (E_RNA) where: Base-Base interactions energy: -207.816 where: short stacking energy: -100.173 Base-Backbone interact. energy: -0.030 local terms energy: -98.895089 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -251.564765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.564765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.610287 (E_RNA) where: Base-Base interactions energy: -153.337 where: short stacking energy: -73.656 Base-Backbone interact. energy: 1.589 local terms energy: -99.861828 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -19.278 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: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -410.998646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.998646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.082984 (E_RNA) where: Base-Base interactions energy: -273.486 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.041 local terms energy: -137.556734 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -396.308539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.308539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.373284 (E_RNA) where: Base-Base interactions energy: -267.146 where: short stacking energy: -114.966 Base-Backbone interact. energy: -0.630 local terms energy: -128.596788 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -35.769 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: 402 Temperature: 1.000000 Total energy: -378.927738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.927738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.028533 (E_RNA) where: Base-Base interactions energy: -256.003 where: short stacking energy: -111.865 Base-Backbone interact. energy: -1.559 local terms energy: -121.465918 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -31.025 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -351.716109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.716109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.773488 (E_RNA) where: Base-Base interactions energy: -241.783 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.715 local terms energy: -109.276213 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -31.141 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -335.428299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.428299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.637815 (E_RNA) where: Base-Base interactions energy: -219.046 where: short stacking energy: -113.326 Base-Backbone interact. energy: -1.002 local terms energy: -115.589941 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -28.577 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: 402 Temperature: 1.150000 Total energy: -362.668036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.668036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.831209 (E_RNA) where: Base-Base interactions energy: -259.525 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.815 local terms energy: -102.491600 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -349.129354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.129354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.262889 (E_RNA) where: Base-Base interactions energy: -233.733 where: short stacking energy: -104.282 Base-Backbone interact. energy: 0.124 local terms energy: -115.653389 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -312.307128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.307128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.365529 (E_RNA) where: Base-Base interactions energy: -209.745 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.101 local terms energy: -102.519784 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -258.497057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.497057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.617758 (E_RNA) where: Base-Base interactions energy: -159.803 where: short stacking energy: -81.533 Base-Backbone interact. energy: 1.304 local terms energy: -100.118734 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -262.724978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.724978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.801271 (E_RNA) where: Base-Base interactions energy: -172.978 where: short stacking energy: -75.487 Base-Backbone interact. energy: -0.434 local terms energy: -89.389749 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -18.904 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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -406.808374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.808374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.901308 (E_RNA) where: Base-Base interactions energy: -278.172 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.022 local terms energy: -128.706872 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -396.802091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.802091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.062512 (E_RNA) where: Base-Base interactions energy: -265.313 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.658 local terms energy: -131.091446 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -371.671446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.926408 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -120.249 Base-Backbone interact. energy: 2.355 local terms energy: -122.461479 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.348 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: 403 Temperature: 1.050000 Total energy: -334.464583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.464583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.535678 (E_RNA) where: Base-Base interactions energy: -221.611 where: short stacking energy: -97.818 Base-Backbone interact. energy: 0.417 local terms energy: -113.342531 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -19.344 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: 403 Temperature: 1.100000 Total energy: -344.235140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.235140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.257323 (E_RNA) where: Base-Base interactions energy: -225.089 where: short stacking energy: -116.862 Base-Backbone interact. energy: -0.252 local terms energy: -118.916396 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -32.281 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: 403 Temperature: 1.150000 Total energy: -365.769768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.769768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.867691 (E_RNA) where: Base-Base interactions energy: -257.575 where: short stacking energy: -121.008 Base-Backbone interact. energy: -0.404 local terms energy: -107.889360 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -341.178357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.178357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.343159 (E_RNA) where: Base-Base interactions energy: -228.848 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.505 local terms energy: -111.990769 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -28.467 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -291.827410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.827410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.835833 (E_RNA) where: Base-Base interactions energy: -191.805 where: short stacking energy: -96.136 Base-Backbone interact. energy: -0.680 local terms energy: -99.350537 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -299.437611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.437611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.479836 (E_RNA) where: Base-Base interactions energy: -197.698 where: short stacking energy: -81.876 Base-Backbone interact. energy: -0.190 local terms energy: -101.592264 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -285.360765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.360765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.701098 (E_RNA) where: Base-Base interactions energy: -190.944 where: short stacking energy: -91.368 Base-Backbone interact. energy: -1.574 local terms energy: -93.182235 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -399.899218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.899218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.948203 (E_RNA) where: Base-Base interactions energy: -266.059 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.150 local terms energy: -133.739219 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -395.155517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.155517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.234663 (E_RNA) where: Base-Base interactions energy: -266.262 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.948 local terms energy: -128.024848 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -35.173 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -384.058792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.058792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.081338 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -123.059 Base-Backbone interact. energy: -0.419 local terms energy: -123.234046 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -36.451 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -354.890478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.890478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.957216 (E_RNA) where: Base-Base interactions energy: -240.323 where: short stacking energy: -106.345 Base-Backbone interact. energy: -0.484 local terms energy: -114.150580 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -361.764369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.764369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.775339 (E_RNA) where: Base-Base interactions energy: -242.956 where: short stacking energy: -116.290 Base-Backbone interact. energy: -0.944 local terms energy: -117.875431 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -33.601 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: 404 Temperature: 1.150000 Total energy: -291.651595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.651595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.732467 (E_RNA) where: Base-Base interactions energy: -187.588 where: short stacking energy: -86.991 Base-Backbone interact. energy: -1.283 local terms energy: -102.861411 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -310.276967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.276967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.442959 (E_RNA) where: Base-Base interactions energy: -207.974 where: short stacking energy: -94.287 Base-Backbone interact. energy: -0.156 local terms energy: -102.313845 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -26.311 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -292.396222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.396222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.508296 (E_RNA) where: Base-Base interactions energy: -198.825 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.100 local terms energy: -93.582936 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -22.156 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: 404 Temperature: 1.300000 Total energy: -281.737352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.737352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.108223 (E_RNA) where: Base-Base interactions energy: -175.046 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.212 local terms energy: -106.849452 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -24.592 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: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -280.804266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.804266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.815219 (E_RNA) where: Base-Base interactions energy: -183.114 where: short stacking energy: -77.274 Base-Backbone interact. energy: 0.191 local terms energy: -97.892084 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -408.886002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.886002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.945043 (E_RNA) where: Base-Base interactions energy: -276.643 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.596 local terms energy: -131.706246 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -393.646722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.646722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.726498 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -116.868 Base-Backbone interact. energy: -0.065 local terms energy: -136.821535 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -37.946 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -393.919187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.919187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.922075 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -133.734 Base-Backbone interact. energy: -1.391 local terms energy: -128.257916 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -39.783 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: 405 Temperature: 1.050000 Total energy: -355.118589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.118589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.146490 (E_RNA) where: Base-Base interactions energy: -244.460 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.867 local terms energy: -109.819599 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -31.424 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -356.822169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.822169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.918030 (E_RNA) where: Base-Base interactions energy: -246.238 where: short stacking energy: -114.623 Base-Backbone interact. energy: -0.204 local terms energy: -110.475795 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -33.162 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: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -336.321328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.346609 (E_RNA) where: Base-Base interactions energy: -225.759 where: short stacking energy: -100.649 Base-Backbone interact. energy: 1.309 local terms energy: -111.896316 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -27.396 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: 405 Temperature: 1.200000 Total energy: -287.124983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.124983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.220500 (E_RNA) where: Base-Base interactions energy: -195.119 where: short stacking energy: -86.120 Base-Backbone interact. energy: 0.753 local terms energy: -92.854506 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -19.801 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: 405 Temperature: 1.250000 Total energy: -306.464485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.464485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.808579 (E_RNA) where: Base-Base interactions energy: -211.783 where: short stacking energy: -105.188 Base-Backbone interact. energy: -0.118 local terms energy: -94.907299 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -279.090554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.090554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.169624 (E_RNA) where: Base-Base interactions energy: -186.136 where: short stacking energy: -84.686 Base-Backbone interact. energy: -0.537 local terms energy: -92.496421 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -266.916234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.916234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.960226 (E_RNA) where: Base-Base interactions energy: -169.295 where: short stacking energy: -79.944 Base-Backbone interact. energy: -0.348 local terms energy: -97.317196 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -23.407 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: 406 Temperature: 0.900000 Total energy: -409.568799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.568799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.581564 (E_RNA) where: Base-Base interactions energy: -274.617 where: short stacking energy: -133.065 Base-Backbone interact. energy: -0.006 local terms energy: -134.958183 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -37.334 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -403.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.104678 (E_RNA) where: Base-Base interactions energy: -264.666 where: short stacking energy: -124.902 Base-Backbone interact. energy: -0.766 local terms energy: -137.671830 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -386.453740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.467841 (E_RNA) where: Base-Base interactions energy: -261.231 where: short stacking energy: -117.277 Base-Backbone interact. energy: 0.624 local terms energy: -125.861017 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -375.252161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.252161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.369340 (E_RNA) where: Base-Base interactions energy: -256.664 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.327 local terms energy: -118.377910 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -378.419757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.419757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.529218 (E_RNA) where: Base-Base interactions energy: -249.716 where: short stacking energy: -115.461 Base-Backbone interact. energy: -1.971 local terms energy: -126.841476 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -34.728 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: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -330.128769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.128769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.179009 (E_RNA) where: Base-Base interactions energy: -211.256 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.051 local terms energy: -118.872360 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -22.212 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -313.898158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.898158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.972074 (E_RNA) where: Base-Base interactions energy: -210.010 where: short stacking energy: -94.310 Base-Backbone interact. energy: -1.088 local terms energy: -102.874311 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -302.636126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.636126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.636126 (E_RNA) where: Base-Base interactions energy: -198.897 where: short stacking energy: -105.724 Base-Backbone interact. energy: -0.005 local terms energy: -103.734421 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.300000 Total energy: -276.370648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.370648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.455363 (E_RNA) where: Base-Base interactions energy: -171.469 where: short stacking energy: -79.169 Base-Backbone interact. energy: 0.464 local terms energy: -105.450632 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -21.789 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: 406 Temperature: 1.350000 Total energy: -282.578017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.578017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.639384 (E_RNA) where: Base-Base interactions energy: -182.276 where: short stacking energy: -80.447 Base-Backbone interact. energy: -0.092 local terms energy: -100.271182 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -400.935359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.935359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.030743 (E_RNA) where: Base-Base interactions energy: -271.078 where: short stacking energy: -130.931 Base-Backbone interact. energy: -0.557 local terms energy: -129.395752 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -37.812 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -403.400051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.400051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.474093 (E_RNA) where: Base-Base interactions energy: -277.532 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.129 local terms energy: -125.813691 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -38.342 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: 407 Temperature: 1.000000 Total energy: -398.677835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.677835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.827331 (E_RNA) where: Base-Base interactions energy: -266.275 where: short stacking energy: -129.108 Base-Backbone interact. energy: 0.251 local terms energy: -132.803073 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -392.498680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.498680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.499079 (E_RNA) where: Base-Base interactions energy: -260.417 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.642 local terms energy: -131.440860 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -38.939 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: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -375.779707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.779707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.919395 (E_RNA) where: Base-Base interactions energy: -253.143 where: short stacking energy: -124.189 Base-Backbone interact. energy: -0.257 local terms energy: -122.518964 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -340.181173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.552398 (E_RNA) where: Base-Base interactions energy: -235.075 where: short stacking energy: -114.400 Base-Backbone interact. energy: -0.117 local terms energy: -105.360435 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -325.386792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.386792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.398392 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.460 local terms energy: -102.987600 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -26.148 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -327.135777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.135777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.446621 (E_RNA) where: Base-Base interactions energy: -240.199 where: short stacking energy: -111.620 Base-Backbone interact. energy: -0.307 local terms energy: -86.940850 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -26.830 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -260.998308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.998308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.448458 (E_RNA) where: Base-Base interactions energy: -164.193 where: short stacking energy: -77.863 Base-Backbone interact. energy: -0.153 local terms energy: -97.102514 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -22.383 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -279.913082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.913082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.017383 (E_RNA) where: Base-Base interactions energy: -191.285 where: short stacking energy: -83.836 Base-Backbone interact. energy: -0.374 local terms energy: -88.357662 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -404.175641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.175641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.182580 (E_RNA) where: Base-Base interactions energy: -270.078 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.356 local terms energy: -133.748465 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -41.388 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -397.592996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.592996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.984879 (E_RNA) where: Base-Base interactions energy: -265.188 where: short stacking energy: -127.203 Base-Backbone interact. energy: 1.241 local terms energy: -134.038004 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -401.376750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.384951 (E_RNA) where: Base-Base interactions energy: -276.126 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.208 local terms energy: -125.050572 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -382.547402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.547402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.881784 (E_RNA) where: Base-Base interactions energy: -254.043 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.192 local terms energy: -128.647260 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -324.526934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.526934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.529540 (E_RNA) where: Base-Base interactions energy: -207.579 where: short stacking energy: -94.757 Base-Backbone interact. energy: -0.026 local terms energy: -116.924047 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -320.070726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.070726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.125329 (E_RNA) where: Base-Base interactions energy: -219.665 where: short stacking energy: -107.993 Base-Backbone interact. energy: -0.098 local terms energy: -100.362898 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -21.921 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: 408 Temperature: 1.200000 Total energy: -329.114708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.114708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.186885 (E_RNA) where: Base-Base interactions energy: -223.158 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.044 local terms energy: -105.984039 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -309.972863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.972863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.006968 (E_RNA) where: Base-Base interactions energy: -210.138 where: short stacking energy: -100.889 Base-Backbone interact. energy: -0.223 local terms energy: -99.645366 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -26.161 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: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -247.145106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.145106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.274630 (E_RNA) where: Base-Base interactions energy: -177.929 where: short stacking energy: -85.960 Base-Backbone interact. energy: 0.832 local terms energy: -70.177592 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -12.003 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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -250.422257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.422257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.616120 (E_RNA) where: Base-Base interactions energy: -178.023 where: short stacking energy: -71.349 Base-Backbone interact. energy: -0.678 local terms energy: -71.915319 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -407.695834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.695834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.759565 (E_RNA) where: Base-Base interactions energy: -276.882 where: short stacking energy: -122.724 Base-Backbone interact. energy: -0.413 local terms energy: -130.463696 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -398.064081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.064081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.181567 (E_RNA) where: Base-Base interactions energy: -271.218 where: short stacking energy: -136.431 Base-Backbone interact. energy: -0.002 local terms energy: -126.961572 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.689 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: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -390.778311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.778311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.778311 (E_RNA) where: Base-Base interactions energy: -262.963 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.462 local terms energy: -127.354070 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -386.198299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.198299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.320240 (E_RNA) where: Base-Base interactions energy: -266.005 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.110 local terms energy: -120.205169 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -343.424022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.424022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.532015 (E_RNA) where: Base-Base interactions energy: -236.490 where: short stacking energy: -114.197 Base-Backbone interact. energy: -0.734 local terms energy: -106.308072 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -28.167 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: 409 Temperature: 1.150000 Total energy: -327.937239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.937239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.038236 (E_RNA) where: Base-Base interactions energy: -216.023 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.161 local terms energy: -111.853784 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -29.818 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: 409 Temperature: 1.200000 Total energy: -311.548556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.548556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.636697 (E_RNA) where: Base-Base interactions energy: -203.183 where: short stacking energy: -95.028 Base-Backbone interact. energy: -0.676 local terms energy: -107.777712 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -19.473 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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -332.158400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.158400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.359123 (E_RNA) where: Base-Base interactions energy: -227.456 where: short stacking energy: -103.166 Base-Backbone interact. energy: -0.162 local terms energy: -104.740406 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -284.690053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.690053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.918349 (E_RNA) where: Base-Base interactions energy: -181.557 where: short stacking energy: -89.786 Base-Backbone interact. energy: -0.098 local terms energy: -103.264268 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -258.079710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.079710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.462748 (E_RNA) where: Base-Base interactions energy: -181.932 where: short stacking energy: -86.017 Base-Backbone interact. energy: -0.461 local terms energy: -76.069935 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -13.801 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: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -400.506989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.506989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.606397 (E_RNA) where: Base-Base interactions energy: -265.475 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.011 local terms energy: -135.120549 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -395.897504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.897504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.937144 (E_RNA) where: Base-Base interactions energy: -270.300 where: short stacking energy: -131.176 Base-Backbone interact. energy: -1.372 local terms energy: -124.265422 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -40.021 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -391.562784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.562784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.675587 (E_RNA) where: Base-Base interactions energy: -268.017 where: short stacking energy: -129.259 Base-Backbone interact. energy: -0.977 local terms energy: -122.681202 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -379.711743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.711743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.941948 (E_RNA) where: Base-Base interactions energy: -250.460 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.605 local terms energy: -128.877016 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -350.550934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.550934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.630533 (E_RNA) where: Base-Base interactions energy: -234.831 where: short stacking energy: -111.346 Base-Backbone interact. energy: -1.873 local terms energy: -113.926518 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -344.197189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.197189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.249592 (E_RNA) where: Base-Base interactions energy: -225.363 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.000 local terms energy: -118.885912 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -29.857 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: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -323.202702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.202702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.255287 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.006 local terms energy: -99.246838 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -311.200531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.200531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.225045 (E_RNA) where: Base-Base interactions energy: -212.331 where: short stacking energy: -97.981 Base-Backbone interact. energy: -0.266 local terms energy: -98.628345 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -23.972 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: 410 Temperature: 1.300000 Total energy: -305.845865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.845865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.892839 (E_RNA) where: Base-Base interactions energy: -202.529 where: short stacking energy: -97.396 Base-Backbone interact. energy: -0.344 local terms energy: -103.019908 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -23.041 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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -250.337537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.337537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.371559 (E_RNA) where: Base-Base interactions energy: -165.337 where: short stacking energy: -70.767 Base-Backbone interact. energy: -0.301 local terms energy: -84.733995 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -399.239203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.239203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.252980 (E_RNA) where: Base-Base interactions energy: -279.856 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.001 local terms energy: -119.396229 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -400.245271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.245271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.259306 (E_RNA) where: Base-Base interactions energy: -269.069 where: short stacking energy: -130.270 Base-Backbone interact. energy: -1.505 local terms energy: -129.685327 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -38.713 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -401.534114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.534114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.647340 (E_RNA) where: Base-Base interactions energy: -271.526 where: short stacking energy: -136.729 Base-Backbone interact. energy: 2.155 local terms energy: -132.277122 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -360.945604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.945604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.945604 (E_RNA) where: Base-Base interactions energy: -247.595 where: short stacking energy: -117.120 Base-Backbone interact. energy: -0.249 local terms energy: -113.101411 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -37.043 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -299.320341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.320341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.362818 (E_RNA) where: Base-Base interactions energy: -192.311 where: short stacking energy: -86.636 Base-Backbone interact. energy: -1.951 local terms energy: -105.100893 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.547 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -330.861605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.861605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.865806 (E_RNA) where: Base-Base interactions energy: -212.199 where: short stacking energy: -105.449 Base-Backbone interact. energy: -0.569 local terms energy: -118.097791 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -31.593 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: 411 Temperature: 1.200000 Total energy: -325.295781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.295781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.357369 (E_RNA) where: Base-Base interactions energy: -220.026 where: short stacking energy: -100.051 Base-Backbone interact. energy: -0.237 local terms energy: -105.094395 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -27.240 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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -286.172635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.172635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.216573 (E_RNA) where: Base-Base interactions energy: -193.672 where: short stacking energy: -86.861 Base-Backbone interact. energy: -0.376 local terms energy: -92.168525 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -19.542 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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -299.793677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.793677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.888483 (E_RNA) where: Base-Base interactions energy: -206.838 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.533 local terms energy: -92.517326 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -285.099405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.099405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.456694 (E_RNA) where: Base-Base interactions energy: -183.103 where: short stacking energy: -91.239 Base-Backbone interact. energy: -0.395 local terms energy: -101.958309 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -405.793150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.793150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.842011 (E_RNA) where: Base-Base interactions energy: -276.164 where: short stacking energy: -129.614 Base-Backbone interact. energy: -0.017 local terms energy: -129.661230 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -406.366785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.366785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.369139 (E_RNA) where: Base-Base interactions energy: -274.302 where: short stacking energy: -133.046 Base-Backbone interact. energy: -0.299 local terms energy: -131.767512 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -41.526 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: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -400.235250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.235250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.243494 (E_RNA) where: Base-Base interactions energy: -274.289 where: short stacking energy: -127.862 Base-Backbone interact. energy: 0.010 local terms energy: -125.964488 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -33.590 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -385.841444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.841444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.921291 (E_RNA) where: Base-Base interactions energy: -256.746 where: short stacking energy: -118.825 Base-Backbone interact. energy: -1.943 local terms energy: -127.231935 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -34.577 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: 412 Temperature: 1.100000 Total energy: -355.597296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.597296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.600797 (E_RNA) where: Base-Base interactions energy: -234.861 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.462 local terms energy: -120.277295 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -313.996634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.996634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.045935 (E_RNA) where: Base-Base interactions energy: -198.593 where: short stacking energy: -95.499 Base-Backbone interact. energy: 0.266 local terms energy: -115.719571 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -24.917 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -333.238663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.238663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.364107 (E_RNA) where: Base-Base interactions energy: -216.323 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.510 local terms energy: -116.531061 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -27.632 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: 412 Temperature: 1.250000 Total energy: -326.329759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.329759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.450117 (E_RNA) where: Base-Base interactions energy: -212.361 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.850 local terms energy: -113.238358 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -27.894 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: 412 Temperature: 1.300000 Total energy: -295.834858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.834858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.912888 (E_RNA) where: Base-Base interactions energy: -194.980 where: short stacking energy: -88.563 Base-Backbone interact. energy: 0.529 local terms energy: -101.461468 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -19.506 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: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -283.651357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.651357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.825302 (E_RNA) where: Base-Base interactions energy: -182.856 where: short stacking energy: -96.065 Base-Backbone interact. energy: -0.792 local terms energy: -100.177340 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -24.484 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: 413 Temperature: 0.900000 Total energy: -416.978008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.978008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.094834 (E_RNA) where: Base-Base interactions energy: -283.432 where: short stacking energy: -141.635 Base-Backbone interact. energy: -0.628 local terms energy: -133.035372 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -37.122 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: 413 Temperature: 0.950000 Total energy: -400.928779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.928779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.933133 (E_RNA) where: Base-Base interactions energy: -270.504 where: short stacking energy: -130.621 Base-Backbone interact. energy: -0.166 local terms energy: -130.262770 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -39.150 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -402.371022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.371022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.433311 (E_RNA) where: Base-Base interactions energy: -268.326 where: short stacking energy: -127.980 Base-Backbone interact. energy: 0.150 local terms energy: -134.257966 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -36.491 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -381.162465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.162465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.171871 (E_RNA) where: Base-Base interactions energy: -261.552 where: short stacking energy: -120.022 Base-Backbone interact. energy: -0.169 local terms energy: -119.451318 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -331.415774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.415774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.627269 (E_RNA) where: Base-Base interactions energy: -220.422 where: short stacking energy: -101.482 Base-Backbone interact. energy: -1.232 local terms energy: -109.972986 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -321.245540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.245540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.245540 (E_RNA) where: Base-Base interactions energy: -209.946 where: short stacking energy: -94.502 Base-Backbone interact. energy: -0.591 local terms energy: -110.708233 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: -0.000 (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: 413 Temperature: 1.200000 Total energy: -303.796966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.796966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.823959 (E_RNA) where: Base-Base interactions energy: -202.429 where: short stacking energy: -84.707 Base-Backbone interact. energy: -0.534 local terms energy: -100.861820 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -314.483895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.483895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.601531 (E_RNA) where: Base-Base interactions energy: -213.581 where: short stacking energy: -92.965 Base-Backbone interact. energy: -0.659 local terms energy: -100.361791 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -24.543 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: 413 Temperature: 1.300000 Total energy: -290.872344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.872344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.872344 (E_RNA) where: Base-Base interactions energy: -187.841 where: short stacking energy: -89.244 Base-Backbone interact. energy: -0.090 local terms energy: -102.941960 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -24.738 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -260.975991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.975991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.086953 (E_RNA) where: Base-Base interactions energy: -165.243 where: short stacking energy: -80.550 Base-Backbone interact. energy: -1.137 local terms energy: -94.706503 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -19.460 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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -406.728143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.728143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.902364 (E_RNA) where: Base-Base interactions energy: -272.794 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.000 local terms energy: -134.107898 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -405.064760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.064760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.104235 (E_RNA) where: Base-Base interactions energy: -269.998 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.308 local terms energy: -134.798409 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -37.233 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -385.448197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.448197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451821 (E_RNA) where: Base-Base interactions energy: -253.210 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.015 local terms energy: -132.226642 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -382.988656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.988656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.024285 (E_RNA) where: Base-Base interactions energy: -257.317 where: short stacking energy: -125.763 Base-Backbone interact. energy: -1.373 local terms energy: -124.334735 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -33.897 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -327.181245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.181245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.264803 (E_RNA) where: Base-Base interactions energy: -217.585 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.480 local terms energy: -109.199381 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -20.697 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: 414 Temperature: 1.150000 Total energy: -311.748059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.748059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.594711 (E_RNA) where: Base-Base interactions energy: -216.234 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.216 local terms energy: -96.144241 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.847 (S_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: 414 Temperature: 1.200000 Total energy: -312.018141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.018141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.081835 (E_RNA) where: Base-Base interactions energy: -203.606 where: short stacking energy: -89.984 Base-Backbone interact. energy: 0.414 local terms energy: -108.889962 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -24.189 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: 414 Temperature: 1.250000 Total energy: -324.609692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.609692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.686475 (E_RNA) where: Base-Base interactions energy: -219.831 where: short stacking energy: -97.065 Base-Backbone interact. energy: -0.140 local terms energy: -104.715759 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -26.455 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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -298.297172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.297172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.438849 (E_RNA) where: Base-Base interactions energy: -198.447 where: short stacking energy: -89.107 Base-Backbone interact. energy: -0.384 local terms energy: -99.607643 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -25.570 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -256.200202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.200202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.515807 (E_RNA) where: Base-Base interactions energy: -154.687 where: short stacking energy: -72.410 Base-Backbone interact. energy: -0.262 local terms energy: -101.567350 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -400.829743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.829743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.933674 (E_RNA) where: Base-Base interactions energy: -267.639 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.287 local terms energy: -133.007923 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -38.782 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: 415 Temperature: 0.950000 Total energy: -401.381787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.381787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.463385 (E_RNA) where: Base-Base interactions energy: -273.150 where: short stacking energy: -131.249 Base-Backbone interact. energy: -0.061 local terms energy: -128.252441 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -37.883 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: 415 Temperature: 1.000000 Total energy: -382.786996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.786996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.031514 (E_RNA) where: Base-Base interactions energy: -258.487 where: short stacking energy: -124.393 Base-Backbone interact. energy: 1.372 local terms energy: -125.916267 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -34.076 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: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -333.208658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.208658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.264792 (E_RNA) where: Base-Base interactions energy: -214.707 where: short stacking energy: -109.435 Base-Backbone interact. energy: -1.401 local terms energy: -117.156702 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -25.483 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: 415 Temperature: 1.100000 Total energy: -372.480562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.480562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.602544 (E_RNA) where: Base-Base interactions energy: -254.137 where: short stacking energy: -117.694 Base-Backbone interact. energy: -0.186 local terms energy: -118.280102 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -34.866 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -325.732382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.732382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.969457 (E_RNA) where: Base-Base interactions energy: -226.227 where: short stacking energy: -106.254 Base-Backbone interact. energy: -0.210 local terms energy: -99.533093 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -26.203 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: 415 Temperature: 1.200000 Total energy: -300.290315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.290315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.402781 (E_RNA) where: Base-Base interactions energy: -202.173 where: short stacking energy: -90.465 Base-Backbone interact. energy: -0.296 local terms energy: -97.934003 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -22.904 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -292.231905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.231905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.571492 (E_RNA) where: Base-Base interactions energy: -195.705 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.261 local terms energy: -96.605710 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -302.296402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.296402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.358370 (E_RNA) where: Base-Base interactions energy: -200.780 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.203 local terms energy: -101.375986 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -25.866 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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -274.407590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.407590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.863313 (E_RNA) where: Base-Base interactions energy: -181.812 where: short stacking energy: -80.381 Base-Backbone interact. energy: -0.645 local terms energy: -92.405997 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -21.686 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -404.965821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.965821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.977213 (E_RNA) where: Base-Base interactions energy: -271.776 where: short stacking energy: -135.390 Base-Backbone interact. energy: -0.499 local terms energy: -132.701618 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -391.883291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.883291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.949316 (E_RNA) where: Base-Base interactions energy: -265.318 where: short stacking energy: -121.887 Base-Backbone interact. energy: -0.026 local terms energy: -126.604786 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -344.294411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.294411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.464239 (E_RNA) where: Base-Base interactions energy: -218.361 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.528 local terms energy: -125.575333 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -389.978684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.978684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.080477 (E_RNA) where: Base-Base interactions energy: -264.611 where: short stacking energy: -131.401 Base-Backbone interact. energy: -0.633 local terms energy: -124.837419 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -38.659 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -389.171553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.171553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.236072 (E_RNA) where: Base-Base interactions energy: -255.343 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.280 local terms energy: -133.613189 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -39.176 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -328.026073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.026073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.033525 (E_RNA) where: Base-Base interactions energy: -223.827 where: short stacking energy: -111.761 Base-Backbone interact. energy: 1.655 local terms energy: -105.861295 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -25.430 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: 416 Temperature: 1.200000 Total energy: -303.276719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.276719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.367290 (E_RNA) where: Base-Base interactions energy: -188.992 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.044 local terms energy: -114.330655 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -22.990 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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -265.478660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.509921 (E_RNA) where: Base-Base interactions energy: -171.100 where: short stacking energy: -78.875 Base-Backbone interact. energy: 1.093 local terms energy: -95.502702 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -15.730 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: 416 Temperature: 1.300000 Total energy: -266.843269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.843269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.935446 (E_RNA) where: Base-Base interactions energy: -173.058 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.126 local terms energy: -93.751773 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -16.258 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: 416 Temperature: 1.350000 Total energy: -297.124196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.124196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.179620 (E_RNA) where: Base-Base interactions energy: -200.940 where: short stacking energy: -93.621 Base-Backbone interact. energy: -0.838 local terms energy: -95.402161 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -24.407 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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -407.766276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.766276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.839713 (E_RNA) where: Base-Base interactions energy: -270.218 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.918 local terms energy: -136.703827 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -39.228 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: 417 Temperature: 0.950000 Total energy: -397.024199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.024199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.066022 (E_RNA) where: Base-Base interactions energy: -269.678 where: short stacking energy: -125.831 Base-Backbone interact. energy: -1.246 local terms energy: -126.142201 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -38.000 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: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -390.906279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.906279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.076410 (E_RNA) where: Base-Base interactions energy: -257.312 where: short stacking energy: -119.381 Base-Backbone interact. energy: -0.005 local terms energy: -133.758989 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -380.663284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.663284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.795794 (E_RNA) where: Base-Base interactions energy: -251.594 where: short stacking energy: -122.164 Base-Backbone interact. energy: -1.368 local terms energy: -127.833922 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.921 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -356.239510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.239510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.474579 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -120.836 Base-Backbone interact. energy: -0.168 local terms energy: -116.646301 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -33.081 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: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -345.849257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.849257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.040741 (E_RNA) where: Base-Base interactions energy: -232.417 where: short stacking energy: -106.577 Base-Backbone interact. energy: -0.843 local terms energy: -112.780886 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -31.599 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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -320.943727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.943727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.975473 (E_RNA) where: Base-Base interactions energy: -215.645 where: short stacking energy: -102.786 Base-Backbone interact. energy: -0.811 local terms energy: -104.520065 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -23.838 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: 417 Temperature: 1.250000 Total energy: -274.165044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.165044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.564561 (E_RNA) where: Base-Base interactions energy: -174.258 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.178 local terms energy: -100.129254 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -267.808652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.808652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.233530 (E_RNA) where: Base-Base interactions energy: -170.880 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.195 local terms energy: -97.158282 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -280.670649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.670649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.754866 (E_RNA) where: Base-Base interactions energy: -193.247 where: short stacking energy: -89.865 Base-Backbone interact. energy: 0.092 local terms energy: -87.600167 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -409.370189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.370189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.412785 (E_RNA) where: Base-Base interactions energy: -280.290 where: short stacking energy: -134.275 Base-Backbone interact. energy: -1.085 local terms energy: -128.038037 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -35.727 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: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -405.168088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.168088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.274856 (E_RNA) where: Base-Base interactions energy: -280.192 where: short stacking energy: -131.497 Base-Backbone interact. energy: -0.002 local terms energy: -125.080968 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -402.974692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.974692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.988597 (E_RNA) where: Base-Base interactions energy: -271.286 where: short stacking energy: -123.855 Base-Backbone interact. energy: -0.013 local terms energy: -131.690107 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -396.518692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.518692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.555216 (E_RNA) where: Base-Base interactions energy: -267.109 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.001 local terms energy: -129.445812 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -38.156 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: 418 Temperature: 1.100000 Total energy: -349.495969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.495969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.781493 (E_RNA) where: Base-Base interactions energy: -234.167 where: short stacking energy: -114.904 Base-Backbone interact. energy: -0.251 local terms energy: -115.363956 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -313.755421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.755421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.875737 (E_RNA) where: Base-Base interactions energy: -214.852 where: short stacking energy: -99.483 Base-Backbone interact. energy: -0.045 local terms energy: -98.978918 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -316.101833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.101833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.380504 (E_RNA) where: Base-Base interactions energy: -213.395 where: short stacking energy: -99.296 Base-Backbone interact. energy: -0.099 local terms energy: -102.886801 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -293.858200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.858200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.456613 (E_RNA) where: Base-Base interactions energy: -183.291 where: short stacking energy: -94.209 Base-Backbone interact. energy: -0.332 local terms energy: -110.832908 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -309.436721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.436721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.581234 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -97.447 Base-Backbone interact. energy: -0.100 local terms energy: -102.778704 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -24.189 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -271.310535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.310535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.367007 (E_RNA) where: Base-Base interactions energy: -175.079 where: short stacking energy: -80.573 Base-Backbone interact. energy: 1.223 local terms energy: -97.510389 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -17.624 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: 419 Temperature: 0.900000 Total energy: -411.348706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.348706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.364817 (E_RNA) where: Base-Base interactions energy: -284.015 where: short stacking energy: -135.604 Base-Backbone interact. energy: -1.669 local terms energy: -125.681025 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -40.349 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: 419 Temperature: 0.950000 Total energy: -399.734995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.734995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.735271 (E_RNA) where: Base-Base interactions energy: -271.013 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.603 local terms energy: -128.119657 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.000 (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: 419 Temperature: 1.000000 Total energy: -396.499910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.499910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.650705 (E_RNA) where: Base-Base interactions energy: -270.544 where: short stacking energy: -128.566 Base-Backbone interact. energy: 0.980 local terms energy: -127.086678 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -351.592977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.592977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.761036 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -115.619 Base-Backbone interact. energy: 0.106 local terms energy: -116.366540 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -34.446 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -370.616249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.616249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.807153 (E_RNA) where: Base-Base interactions energy: -240.949 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.102 local terms energy: -129.756133 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -338.942849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.942849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.185434 (E_RNA) where: Base-Base interactions energy: -220.512 where: short stacking energy: -106.750 Base-Backbone interact. energy: -0.297 local terms energy: -118.376015 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -31.741 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -319.287049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.287049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.335562 (E_RNA) where: Base-Base interactions energy: -212.832 where: short stacking energy: -90.968 Base-Backbone interact. energy: -0.272 local terms energy: -106.231765 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -23.483 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: 419 Temperature: 1.250000 Total energy: -304.499841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.499841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.606843 (E_RNA) where: Base-Base interactions energy: -208.200 where: short stacking energy: -90.653 Base-Backbone interact. energy: -0.274 local terms energy: -96.133035 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -293.188343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.188343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.195180 (E_RNA) where: Base-Base interactions energy: -192.768 where: short stacking energy: -90.730 Base-Backbone interact. energy: -0.614 local terms energy: -99.813528 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -21.220 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: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -285.907343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.907343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.086125 (E_RNA) where: Base-Base interactions energy: -183.666 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.106 local terms energy: -102.313401 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -406.165816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.165816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.365965 (E_RNA) where: Base-Base interactions energy: -266.808 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.619 local terms energy: -138.938553 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -405.303226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.303226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.303226 (E_RNA) where: Base-Base interactions energy: -277.435 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.723 local terms energy: -127.144805 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -394.724562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.724562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.888501 (E_RNA) where: Base-Base interactions energy: -265.529 where: short stacking energy: -133.458 Base-Backbone interact. energy: -0.056 local terms energy: -129.303317 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -371.700964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.700964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.766562 (E_RNA) where: Base-Base interactions energy: -240.837 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.679 local terms energy: -130.250795 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -33.536 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: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -348.716965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.716965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.930420 (E_RNA) where: Base-Base interactions energy: -230.958 where: short stacking energy: -105.238 Base-Backbone interact. energy: -0.449 local terms energy: -117.523515 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -30.801 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: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -350.059054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.059054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.140529 (E_RNA) where: Base-Base interactions energy: -236.549 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.014 local terms energy: -113.577158 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -331.769812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.769812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.922530 (E_RNA) where: Base-Base interactions energy: -222.703 where: short stacking energy: -107.704 Base-Backbone interact. energy: -0.096 local terms energy: -109.123555 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -28.955 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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -300.236556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.236556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.523813 (E_RNA) where: Base-Base interactions energy: -201.918 where: short stacking energy: -94.714 Base-Backbone interact. energy: -1.047 local terms energy: -97.559124 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -24.936 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -296.019457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.019457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.223180 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -91.686 Base-Backbone interact. energy: -0.411 local terms energy: -95.404967 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -25.132 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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -255.962870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.962870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.234515 (E_RNA) where: Base-Base interactions energy: -160.959 where: short stacking energy: -78.111 Base-Backbone interact. energy: -0.178 local terms energy: -95.097619 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -411.729886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.729886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.832301 (E_RNA) where: Base-Base interactions energy: -270.921 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.786 local terms energy: -140.124997 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -392.179730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.179730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.254235 (E_RNA) where: Base-Base interactions energy: -259.090 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.010 local terms energy: -133.154495 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -387.951081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.951081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.985756 (E_RNA) where: Base-Base interactions energy: -263.245 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.543 local terms energy: -124.197179 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -381.973626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.973626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.327882 (E_RNA) where: Base-Base interactions energy: -246.625 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.122 local terms energy: -135.580591 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -355.851898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.851898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.978804 (E_RNA) where: Base-Base interactions energy: -236.182 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.411 local terms energy: -119.386356 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -31.900 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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -340.031020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.031020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.044097 (E_RNA) where: Base-Base interactions energy: -224.360 where: short stacking energy: -105.055 Base-Backbone interact. energy: -2.303 local terms energy: -113.380777 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -25.856 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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -307.451342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.451342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.554111 (E_RNA) where: Base-Base interactions energy: -195.600 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.129 local terms energy: -111.825781 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -274.456397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.456397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.567066 (E_RNA) where: Base-Base interactions energy: -186.838 where: short stacking energy: -86.516 Base-Backbone interact. energy: -0.441 local terms energy: -87.288698 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -20.246 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: 421 Temperature: 1.300000 Total energy: -287.854264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.854264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.884577 (E_RNA) where: Base-Base interactions energy: -190.549 where: short stacking energy: -79.626 Base-Backbone interact. energy: -1.282 local terms energy: -96.054236 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -25.654 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: 421 Temperature: 1.350000 Total energy: -265.369921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.369921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.380154 (E_RNA) where: Base-Base interactions energy: -178.605 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.141 local terms energy: -86.634392 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -16.777 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: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -405.803501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.803501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.869918 (E_RNA) where: Base-Base interactions energy: -272.054 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.610 local terms energy: -133.205215 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -37.079 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: 422 Temperature: 0.950000 Total energy: -401.978053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.978053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.984261 (E_RNA) where: Base-Base interactions energy: -268.368 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.041 local terms energy: -133.574959 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -40.282 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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -397.675717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.675717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.808207 (E_RNA) where: Base-Base interactions energy: -265.826 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.406 local terms energy: -131.576870 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -35.855 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -387.764884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.764884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.050862 (E_RNA) where: Base-Base interactions energy: -262.840 where: short stacking energy: -119.382 Base-Backbone interact. energy: -0.452 local terms energy: -124.758687 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -360.873049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.873049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.955519 (E_RNA) where: Base-Base interactions energy: -236.909 where: short stacking energy: -117.673 Base-Backbone interact. energy: -1.033 local terms energy: -123.013559 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -35.228 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -340.755374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.755374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.756074 (E_RNA) where: Base-Base interactions energy: -222.601 where: short stacking energy: -109.016 Base-Backbone interact. energy: -0.873 local terms energy: -117.282053 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -31.637 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: 422 Temperature: 1.200000 Total energy: -317.571383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.571383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.685252 (E_RNA) where: Base-Base interactions energy: -205.621 where: short stacking energy: -86.628 Base-Backbone interact. energy: -0.281 local terms energy: -111.782690 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -279.086881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.086881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.890414 (E_RNA) where: Base-Base interactions energy: -174.874 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.169 local terms energy: -104.846701 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -285.962024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.962024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.074269 (E_RNA) where: Base-Base interactions energy: -185.869 where: short stacking energy: -76.250 Base-Backbone interact. energy: -0.614 local terms energy: -99.591495 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -21.776 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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -253.032878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.032878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.570499 (E_RNA) where: Base-Base interactions energy: -163.572 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.766 local terms energy: -89.232907 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -16.335 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: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -410.882405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.882405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.930817 (E_RNA) where: Base-Base interactions energy: -284.933 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.064 local terms energy: -125.934293 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -34.261 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: 423 Temperature: 0.950000 Total energy: -393.356320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.356320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.652911 (E_RNA) where: Base-Base interactions energy: -271.417 where: short stacking energy: -118.505 Base-Backbone interact. energy: -1.058 local terms energy: -121.178267 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -39.848 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -395.234123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.234123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.350144 (E_RNA) where: Base-Base interactions energy: -268.298 where: short stacking energy: -129.994 Base-Backbone interact. energy: -0.024 local terms energy: -127.027879 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -382.628635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.628635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.774152 (E_RNA) where: Base-Base interactions energy: -258.376 where: short stacking energy: -123.111 Base-Backbone interact. energy: -1.815 local terms energy: -122.582699 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -353.708511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.708511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.708511 (E_RNA) where: Base-Base interactions energy: -233.179 where: short stacking energy: -110.250 Base-Backbone interact. energy: 0.008 local terms energy: -120.537232 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: -0.000 (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: 423 Temperature: 1.150000 Total energy: -338.495388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.495388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.563589 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -110.766 Base-Backbone interact. energy: 5.880 local terms energy: -121.265423 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -357.657019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.657019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.809044 (E_RNA) where: Base-Base interactions energy: -238.641 where: short stacking energy: -115.702 Base-Backbone interact. energy: 3.827 local terms energy: -122.995063 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -303.505197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.505197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.898795 (E_RNA) where: Base-Base interactions energy: -201.860 where: short stacking energy: -91.970 Base-Backbone interact. energy: -1.402 local terms energy: -100.636494 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -275.764237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.764237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.766059 (E_RNA) where: Base-Base interactions energy: -190.797 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.478 local terms energy: -84.491784 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -271.192290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.192290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.487176 (E_RNA) where: Base-Base interactions energy: -182.532 where: short stacking energy: -87.473 Base-Backbone interact. energy: -1.278 local terms energy: -87.677630 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -16.336 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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -407.803962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.803962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.819157 (E_RNA) where: Base-Base interactions energy: -269.134 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.067 local terms energy: -138.617611 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -36.247 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -389.736825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.736825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.855286 (E_RNA) where: Base-Base interactions energy: -250.628 where: short stacking energy: -127.514 Base-Backbone interact. energy: -0.048 local terms energy: -139.178944 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -38.188 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -386.711147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.711147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075481 (E_RNA) where: Base-Base interactions energy: -261.881 where: short stacking energy: -125.263 Base-Backbone interact. energy: -0.926 local terms energy: -124.269164 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -37.270 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: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -361.812221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.812221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.841017 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -107.978 Base-Backbone interact. energy: -0.124 local terms energy: -122.681055 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -364.519724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.519724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.553841 (E_RNA) where: Base-Base interactions energy: -247.009 where: short stacking energy: -120.258 Base-Backbone interact. energy: -0.001 local terms energy: -117.543519 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -35.519 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -343.083856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.083856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.136273 (E_RNA) where: Base-Base interactions energy: -223.480 where: short stacking energy: -105.348 Base-Backbone interact. energy: -0.267 local terms energy: -119.389011 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -29.835 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -335.632949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.632949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.649245 (E_RNA) where: Base-Base interactions energy: -228.658 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.339 local terms energy: -106.651529 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -32.077 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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -308.596861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.596861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.596861 (E_RNA) where: Base-Base interactions energy: -206.958 where: short stacking energy: -96.244 Base-Backbone interact. energy: -0.472 local terms energy: -101.166936 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -22.470 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: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -278.825843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.825843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.890115 (E_RNA) where: Base-Base interactions energy: -188.136 where: short stacking energy: -89.944 Base-Backbone interact. energy: -0.699 local terms energy: -90.054799 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -21.704 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -264.267220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.267220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.274890 (E_RNA) where: Base-Base interactions energy: -173.139 where: short stacking energy: -83.882 Base-Backbone interact. energy: -0.142 local terms energy: -90.993205 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -14.248 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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -406.010356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.010356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.153825 (E_RNA) where: Base-Base interactions energy: -267.404 where: short stacking energy: -119.387 Base-Backbone interact. energy: -1.164 local terms energy: -137.585709 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -382.762808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.762808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.780564 (E_RNA) where: Base-Base interactions energy: -259.547 where: short stacking energy: -119.824 Base-Backbone interact. energy: -0.517 local terms energy: -122.717483 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -32.235 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: 425 Temperature: 1.000000 Total energy: -370.434688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.434688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.489811 (E_RNA) where: Base-Base interactions energy: -249.099 where: short stacking energy: -118.186 Base-Backbone interact. energy: -0.758 local terms energy: -120.632617 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -32.370 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -385.959721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.959721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.124357 (E_RNA) where: Base-Base interactions energy: -249.891 where: short stacking energy: -131.260 Base-Backbone interact. energy: -1.460 local terms energy: -134.773043 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -40.440 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -352.199270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.199270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.393027 (E_RNA) where: Base-Base interactions energy: -238.090 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.181 local terms energy: -114.121836 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -334.442548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.442548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.455854 (E_RNA) where: Base-Base interactions energy: -225.613 where: short stacking energy: -104.600 Base-Backbone interact. energy: -0.614 local terms energy: -108.228899 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -26.898 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -307.267160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.267160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.662417 (E_RNA) where: Base-Base interactions energy: -197.416 where: short stacking energy: -89.641 Base-Backbone interact. energy: -0.172 local terms energy: -110.075055 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -281.945813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.945813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.111160 (E_RNA) where: Base-Base interactions energy: -183.187 where: short stacking energy: -95.589 Base-Backbone interact. energy: -0.319 local terms energy: -98.605044 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -297.964456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.964456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.057562 (E_RNA) where: Base-Base interactions energy: -189.093 where: short stacking energy: -84.571 Base-Backbone interact. energy: -0.130 local terms energy: -108.834629 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -20.372 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -254.603376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.603376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.635042 (E_RNA) where: Base-Base interactions energy: -160.640 where: short stacking energy: -80.112 Base-Backbone interact. energy: -1.372 local terms energy: -92.623282 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -18.527 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: 426 Temperature: 0.900000 Total energy: -413.700937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.700937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.725480 (E_RNA) where: Base-Base interactions energy: -282.963 where: short stacking energy: -131.223 Base-Backbone interact. energy: -0.156 local terms energy: -130.606125 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -33.532 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -400.143888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.143888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.215157 (E_RNA) where: Base-Base interactions energy: -267.230 where: short stacking energy: -124.240 Base-Backbone interact. energy: -0.725 local terms energy: -132.259877 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -36.911 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: 426 Temperature: 1.000000 Total energy: -406.653141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.653141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.783392 (E_RNA) where: Base-Base interactions energy: -272.361 where: short stacking energy: -129.625 Base-Backbone interact. energy: -0.048 local terms energy: -134.374512 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -39.564 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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -351.057967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.057967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.293828 (E_RNA) where: Base-Base interactions energy: -231.857 where: short stacking energy: -115.379 Base-Backbone interact. energy: -1.531 local terms energy: -117.906070 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -352.207259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.207259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.323911 (E_RNA) where: Base-Base interactions energy: -236.972 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.168 local terms energy: -115.183454 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -25.969 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: 426 Temperature: 1.150000 Total energy: -340.347430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.347430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.385089 (E_RNA) where: Base-Base interactions energy: -233.196 where: short stacking energy: -104.528 Base-Backbone interact. energy: -0.792 local terms energy: -106.396620 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -374.099041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.099041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.249286 (E_RNA) where: Base-Base interactions energy: -256.031 where: short stacking energy: -124.445 Base-Backbone interact. energy: -0.173 local terms energy: -118.045163 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -35.364 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -275.537205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.537205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.912249 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -78.103 Base-Backbone interact. energy: -0.847 local terms energy: -105.836710 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -19.380 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -299.234470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.234470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.702931 (E_RNA) where: Base-Base interactions energy: -199.803 where: short stacking energy: -98.107 Base-Backbone interact. energy: -0.262 local terms energy: -99.638205 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -257.458730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.458730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.504102 (E_RNA) where: Base-Base interactions energy: -166.995 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.174 local terms energy: -90.334975 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -16.934 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -406.170980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.170980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.194013 (E_RNA) where: Base-Base interactions energy: -269.314 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.721 local terms energy: -136.159363 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -38.522 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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -403.711825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.711825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.769807 (E_RNA) where: Base-Base interactions energy: -268.131 where: short stacking energy: -130.400 Base-Backbone interact. energy: -0.053 local terms energy: -135.586144 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -394.167723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.167723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.297807 (E_RNA) where: Base-Base interactions energy: -261.757 where: short stacking energy: -130.856 Base-Backbone interact. energy: -0.033 local terms energy: -132.507076 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -373.578895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.578895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.720707 (E_RNA) where: Base-Base interactions energy: -257.406 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.755 local terms energy: -115.559647 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -337.855159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.855159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.869373 (E_RNA) where: Base-Base interactions energy: -225.084 where: short stacking energy: -95.841 Base-Backbone interact. energy: 2.278 local terms energy: -115.063205 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -23.317 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: 427 Temperature: 1.150000 Total energy: -354.855441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.855441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.074365 (E_RNA) where: Base-Base interactions energy: -246.211 where: short stacking energy: -116.194 Base-Backbone interact. energy: -0.027 local terms energy: -108.836982 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -31.773 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: 427 Temperature: 1.200000 Total energy: -312.267681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.267681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.311178 (E_RNA) where: Base-Base interactions energy: -217.620 where: short stacking energy: -99.662 Base-Backbone interact. energy: -0.521 local terms energy: -94.169564 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -22.261 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -309.119551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.119551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.317962 (E_RNA) where: Base-Base interactions energy: -209.200 where: short stacking energy: -98.352 Base-Backbone interact. energy: 0.601 local terms energy: -100.718926 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -282.545425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.545425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.570406 (E_RNA) where: Base-Base interactions energy: -187.820 where: short stacking energy: -80.398 Base-Backbone interact. energy: -0.309 local terms energy: -94.441687 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -21.646 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -269.929287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.929287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.097765 (E_RNA) where: Base-Base interactions energy: -176.701 where: short stacking energy: -88.268 Base-Backbone interact. energy: -1.841 local terms energy: -91.555369 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -410.318779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.318779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.593534 (E_RNA) where: Base-Base interactions energy: -270.886 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.010 local terms energy: -139.697759 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -391.361732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.361732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.394257 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -127.456 Base-Backbone interact. energy: -0.487 local terms energy: -127.492392 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -396.146060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.146060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.146060 (E_RNA) where: Base-Base interactions energy: -264.115 where: short stacking energy: -126.900 Base-Backbone interact. energy: -0.150 local terms energy: -131.880819 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: -0.000 (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: 428 Temperature: 1.050000 Total energy: -381.183970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.183970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.391063 (E_RNA) where: Base-Base interactions energy: -263.767 where: short stacking energy: -118.799 Base-Backbone interact. energy: -0.767 local terms energy: -116.856991 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -350.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.308336 (E_RNA) where: Base-Base interactions energy: -229.977 where: short stacking energy: -107.798 Base-Backbone interact. energy: -0.150 local terms energy: -120.181499 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -29.538 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -345.977187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.977187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.109427 (E_RNA) where: Base-Base interactions energy: -229.238 where: short stacking energy: -106.090 Base-Backbone interact. energy: -0.315 local terms energy: -116.556008 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -322.160064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.160064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.199669 (E_RNA) where: Base-Base interactions energy: -207.732 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.243 local terms energy: -114.224393 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -323.829404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.829404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.890970 (E_RNA) where: Base-Base interactions energy: -221.654 where: short stacking energy: -103.044 Base-Backbone interact. energy: 1.605 local terms energy: -103.841634 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -264.097763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.097763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.134001 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -64.967 Base-Backbone interact. energy: -0.658 local terms energy: -97.432482 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -11.451 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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -254.225936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.225936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.252225 (E_RNA) where: Base-Base interactions energy: -161.417 where: short stacking energy: -65.739 Base-Backbone interact. energy: 0.388 local terms energy: -93.223424 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -11.688 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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -410.821698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.821698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.916728 (E_RNA) where: Base-Base interactions energy: -281.347 where: short stacking energy: -136.079 Base-Backbone interact. energy: 0.440 local terms energy: -130.009856 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -35.482 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -394.658242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.658242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.955581 (E_RNA) where: Base-Base interactions energy: -268.807 where: short stacking energy: -111.726 Base-Backbone interact. energy: -0.587 local terms energy: -125.561270 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -35.413 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -392.195500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.195500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.379750 (E_RNA) where: Base-Base interactions energy: -262.835 where: short stacking energy: -116.488 Base-Backbone interact. energy: -0.868 local terms energy: -128.676517 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -372.666609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.666609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.725116 (E_RNA) where: Base-Base interactions energy: -245.675 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.906 local terms energy: -126.143998 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -36.289 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: 429 Temperature: 1.100000 Total energy: -337.912340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.912340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.953441 (E_RNA) where: Base-Base interactions energy: -220.083 where: short stacking energy: -107.100 Base-Backbone interact. energy: -1.221 local terms energy: -116.649158 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -29.222 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: 429 Temperature: 1.150000 Total energy: -330.678715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.678715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.900587 (E_RNA) where: Base-Base interactions energy: -219.771 where: short stacking energy: -99.417 Base-Backbone interact. energy: -0.220 local terms energy: -110.909561 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -25.265 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: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -345.518927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.518927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.724020 (E_RNA) where: Base-Base interactions energy: -233.988 where: short stacking energy: -97.929 Base-Backbone interact. energy: -1.442 local terms energy: -110.293276 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -31.847 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: 429 Temperature: 1.250000 Total energy: -280.422930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.422930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.456941 (E_RNA) where: Base-Base interactions energy: -184.049 where: short stacking energy: -90.887 Base-Backbone interact. energy: -0.843 local terms energy: -95.564495 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -23.827 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -260.169775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.169775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.169775 (E_RNA) where: Base-Base interactions energy: -171.299 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.245 local terms energy: -88.625025 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -262.835218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.835218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.906504 (E_RNA) where: Base-Base interactions energy: -181.034 where: short stacking energy: -92.863 Base-Backbone interact. energy: -0.793 local terms energy: -81.079702 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -408.202004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.202004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.207839 (E_RNA) where: Base-Base interactions energy: -271.274 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.174 local terms energy: -136.759738 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -387.180980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.180980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.196224 (E_RNA) where: Base-Base interactions energy: -257.194 where: short stacking energy: -125.837 Base-Backbone interact. energy: -0.539 local terms energy: -129.462567 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -34.875 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: 430 Temperature: 1.000000 Total energy: -373.439229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.439229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.439229 (E_RNA) where: Base-Base interactions energy: -251.036 where: short stacking energy: -114.025 Base-Backbone interact. energy: -0.501 local terms energy: -121.902373 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -32.975 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: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -359.378228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.378228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.601301 (E_RNA) where: Base-Base interactions energy: -239.037 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.330 local terms energy: -120.234547 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -38.003 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: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -342.608062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.608062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.690201 (E_RNA) where: Base-Base interactions energy: -236.092 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.495 local terms energy: -106.103135 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -28.840 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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -339.106054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.106054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.235765 (E_RNA) where: Base-Base interactions energy: -224.058 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.084 local terms energy: -115.093732 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -336.168667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.168667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.201082 (E_RNA) where: Base-Base interactions energy: -218.886 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.037 local terms energy: -117.278209 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -32.222 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: 430 Temperature: 1.250000 Total energy: -308.122349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.122349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.197209 (E_RNA) where: Base-Base interactions energy: -206.207 where: short stacking energy: -94.938 Base-Backbone interact. energy: 0.018 local terms energy: -102.008395 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -23.020 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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -275.824919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.824919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.851325 (E_RNA) where: Base-Base interactions energy: -191.066 where: short stacking energy: -94.376 Base-Backbone interact. energy: -0.334 local terms energy: -84.450918 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -269.704300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.704300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.582082 (E_RNA) where: Base-Base interactions energy: -171.555 where: short stacking energy: -79.095 Base-Backbone interact. energy: -0.560 local terms energy: -98.466816 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -409.302772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.302772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.469350 (E_RNA) where: Base-Base interactions energy: -282.463 where: short stacking energy: -128.271 Base-Backbone interact. energy: -0.005 local terms energy: -127.002120 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -390.002213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.002213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.002213 (E_RNA) where: Base-Base interactions energy: -265.938 where: short stacking energy: -127.788 Base-Backbone interact. energy: -1.060 local terms energy: -123.004237 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: -0.000 (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: 431 Temperature: 1.000000 Total energy: -381.429927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.429927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.504174 (E_RNA) where: Base-Base interactions energy: -256.052 where: short stacking energy: -129.012 Base-Backbone interact. energy: -0.054 local terms energy: -125.398057 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.551 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -367.377152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.377152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.401734 (E_RNA) where: Base-Base interactions energy: -245.253 where: short stacking energy: -119.471 Base-Backbone interact. energy: -0.006 local terms energy: -122.143333 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -366.894222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.894222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.144065 (E_RNA) where: Base-Base interactions energy: -251.705 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.005 local terms energy: -115.433898 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -33.214 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: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -334.371223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.371223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.412656 (E_RNA) where: Base-Base interactions energy: -222.179 where: short stacking energy: -97.674 Base-Backbone interact. energy: -0.032 local terms energy: -112.202011 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -27.215 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -333.855101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.855101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.164912 (E_RNA) where: Base-Base interactions energy: -225.845 where: short stacking energy: -101.717 Base-Backbone interact. energy: 0.670 local terms energy: -108.990111 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -24.647 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: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -296.451624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.451624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.631157 (E_RNA) where: Base-Base interactions energy: -191.900 where: short stacking energy: -96.497 Base-Backbone interact. energy: -0.064 local terms energy: -104.667516 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -23.963 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -286.229018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.229018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.780508 (E_RNA) where: Base-Base interactions energy: -193.017 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.486 local terms energy: -93.278007 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -289.714433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.714433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.747009 (E_RNA) where: Base-Base interactions energy: -193.255 where: short stacking energy: -90.329 Base-Backbone interact. energy: -0.391 local terms energy: -96.101022 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -28.661 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -411.799372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.799372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.886786 (E_RNA) where: Base-Base interactions energy: -272.603 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.614 local terms energy: -138.670028 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.468 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -397.420788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.420788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.479617 (E_RNA) where: Base-Base interactions energy: -264.048 where: short stacking energy: -125.473 Base-Backbone interact. energy: -0.245 local terms energy: -133.187331 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -36.514 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -389.490689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.490689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.648566 (E_RNA) where: Base-Base interactions energy: -254.029 where: short stacking energy: -127.157 Base-Backbone interact. energy: -1.236 local terms energy: -134.383897 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -36.850 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -382.632559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.632559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.632559 (E_RNA) where: Base-Base interactions energy: -253.743 where: short stacking energy: -107.415 Base-Backbone interact. energy: -0.497 local terms energy: -128.392616 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -33.777 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: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -375.786484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.786484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.786484 (E_RNA) where: Base-Base interactions energy: -248.898 where: short stacking energy: -123.977 Base-Backbone interact. energy: -1.343 local terms energy: -125.545288 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.150000 Total energy: -330.928816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.928816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.068814 (E_RNA) where: Base-Base interactions energy: -236.497 where: short stacking energy: -103.212 Base-Backbone interact. energy: -0.237 local terms energy: -94.334771 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -340.236134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.236134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.361171 (E_RNA) where: Base-Base interactions energy: -222.252 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.293 local terms energy: -117.816641 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -282.380941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.380941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.627012 (E_RNA) where: Base-Base interactions energy: -189.625 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.065 local terms energy: -92.937796 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -24.476 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -308.361439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.361439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.497773 (E_RNA) where: Base-Base interactions energy: -202.253 where: short stacking energy: -88.583 Base-Backbone interact. energy: 0.234 local terms energy: -106.479313 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -25.424 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: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -294.972170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.972170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.079460 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -98.185 Base-Backbone interact. energy: -0.401 local terms energy: -91.017188 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -25.269 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: 433 Temperature: 0.900000 Total energy: -413.309417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.309417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.351611 (E_RNA) where: Base-Base interactions energy: -272.261 where: short stacking energy: -127.089 Base-Backbone interact. energy: -1.290 local terms energy: -139.800069 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -37.914 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -393.324532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.324532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.493399 (E_RNA) where: Base-Base interactions energy: -260.599 where: short stacking energy: -125.759 Base-Backbone interact. energy: -1.185 local terms energy: -131.710272 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -387.473240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.473240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.670550 (E_RNA) where: Base-Base interactions energy: -259.512 where: short stacking energy: -125.929 Base-Backbone interact. energy: -0.103 local terms energy: -128.055455 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -382.596381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.596381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.661006 (E_RNA) where: Base-Base interactions energy: -255.683 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.084 local terms energy: -126.893556 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -37.526 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: 433 Temperature: 1.100000 Total energy: -376.062665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.062665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.167200 (E_RNA) where: Base-Base interactions energy: -253.130 where: short stacking energy: -123.883 Base-Backbone interact. energy: -0.665 local terms energy: -122.372028 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -36.719 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -344.878556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.878556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.066161 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.352 local terms energy: -114.527528 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -31.168 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: 433 Temperature: 1.200000 Total energy: -311.064350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.064350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.540680 (E_RNA) where: Base-Base interactions energy: -214.800 where: short stacking energy: -99.837 Base-Backbone interact. energy: -0.024 local terms energy: -96.716642 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -21.168 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: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -298.119850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.119850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.203431 (E_RNA) where: Base-Base interactions energy: -201.485 where: short stacking energy: -95.343 Base-Backbone interact. energy: 1.733 local terms energy: -98.451051 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -22.900 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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -261.145868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.145868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.331339 (E_RNA) where: Base-Base interactions energy: -175.168 where: short stacking energy: -78.081 Base-Backbone interact. energy: -0.340 local terms energy: -85.824246 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -271.847546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.847546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.048982 (E_RNA) where: Base-Base interactions energy: -176.109 where: short stacking energy: -87.958 Base-Backbone interact. energy: -1.424 local terms energy: -94.515916 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -22.192 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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -400.668619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.668619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.750708 (E_RNA) where: Base-Base interactions energy: -264.697 where: short stacking energy: -125.892 Base-Backbone interact. energy: 0.083 local terms energy: -136.136479 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -397.339938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.339938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.340273 (E_RNA) where: Base-Base interactions energy: -268.736 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.262 local terms energy: -128.342168 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -39.863 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -397.035795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.035795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.206948 (E_RNA) where: Base-Base interactions energy: -266.269 where: short stacking energy: -120.338 Base-Backbone interact. energy: -0.299 local terms energy: -130.639021 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -373.828101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.828101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.828101 (E_RNA) where: Base-Base interactions energy: -255.451 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.443 local terms energy: -117.933985 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -34.974 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: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -343.751549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.751549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.793574 (E_RNA) where: Base-Base interactions energy: -230.615 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.635 local terms energy: -112.543738 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -331.416075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.416075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.463321 (E_RNA) where: Base-Base interactions energy: -211.698 where: short stacking energy: -103.828 Base-Backbone interact. energy: -0.128 local terms energy: -119.637500 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -27.675 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -311.831547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.831547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.048514 (E_RNA) where: Base-Base interactions energy: -213.082 where: short stacking energy: -101.083 Base-Backbone interact. energy: -1.875 local terms energy: -97.091626 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -23.903 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -288.616499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.616499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.234400 (E_RNA) where: Base-Base interactions energy: -187.283 where: short stacking energy: -97.369 Base-Backbone interact. energy: -1.288 local terms energy: -100.662764 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -24.253 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -288.277153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.277153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.554745 (E_RNA) where: Base-Base interactions energy: -188.323 where: short stacking energy: -99.598 Base-Backbone interact. energy: -0.055 local terms energy: -100.177631 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -25.097 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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -282.467135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.467135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.601447 (E_RNA) where: Base-Base interactions energy: -172.177 where: short stacking energy: -84.174 Base-Backbone interact. energy: -0.178 local terms energy: -110.245679 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -20.414 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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -408.205665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.205665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.211145 (E_RNA) where: Base-Base interactions energy: -271.027 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.763 local terms energy: -136.421257 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -37.977 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: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -391.319627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.319627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.494804 (E_RNA) where: Base-Base interactions energy: -265.804 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.868 local terms energy: -124.823075 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -32.911 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -394.260339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.260339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.260339 (E_RNA) where: Base-Base interactions energy: -265.579 where: short stacking energy: -127.930 Base-Backbone interact. energy: -0.332 local terms energy: -128.348944 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.050000 Total energy: -373.060290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.060290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.078051 (E_RNA) where: Base-Base interactions energy: -253.829 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.812 local terms energy: -118.437088 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -34.984 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -369.799740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.799740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.916512 (E_RNA) where: Base-Base interactions energy: -250.557 where: short stacking energy: -119.536 Base-Backbone interact. energy: -0.598 local terms energy: -118.761028 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -33.499 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -353.229531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.229531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.277953 (E_RNA) where: Base-Base interactions energy: -232.512 where: short stacking energy: -113.058 Base-Backbone interact. energy: 0.361 local terms energy: -121.127175 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -34.481 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -293.374620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.374620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.488478 (E_RNA) where: Base-Base interactions energy: -188.400 where: short stacking energy: -102.589 Base-Backbone interact. energy: -0.109 local terms energy: -104.980242 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -26.369 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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -297.573829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.573829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.773212 (E_RNA) where: Base-Base interactions energy: -187.560 where: short stacking energy: -86.884 Base-Backbone interact. energy: -0.164 local terms energy: -110.048887 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -22.771 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: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -274.754320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.754320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.071232 (E_RNA) where: Base-Base interactions energy: -170.681 where: short stacking energy: -82.042 Base-Backbone interact. energy: 0.452 local terms energy: -104.842443 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -276.641764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.641764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.750458 (E_RNA) where: Base-Base interactions energy: -186.735 where: short stacking energy: -82.181 Base-Backbone interact. energy: 2.137 local terms energy: -92.152674 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -20.314 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -395.351073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.351073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.467845 (E_RNA) where: Base-Base interactions energy: -266.037 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.460 local terms energy: -128.970548 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -37.030 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -401.030341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.030341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.039047 (E_RNA) where: Base-Base interactions energy: -274.085 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.119 local terms energy: -126.835142 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -41.981 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: 436 Temperature: 1.000000 Total energy: -383.272003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.272003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.273065 (E_RNA) where: Base-Base interactions energy: -253.894 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.096 local terms energy: -129.283629 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -38.476 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: 436 Temperature: 1.050000 Total energy: -364.956912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.956912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.303529 (E_RNA) where: Base-Base interactions energy: -242.485 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.575 local terms energy: -122.243836 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -337.313980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.313980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.313980 (E_RNA) where: Base-Base interactions energy: -222.652 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.134 local terms energy: -114.527707 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.150000 Total energy: -340.010642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.010642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.132870 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.082 local terms energy: -113.635363 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -28.258 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -295.446255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.446255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.506887 (E_RNA) where: Base-Base interactions energy: -197.576 where: short stacking energy: -77.409 Base-Backbone interact. energy: -0.298 local terms energy: -97.632458 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -19.808 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -304.909832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.909832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.007236 (E_RNA) where: Base-Base interactions energy: -211.536 where: short stacking energy: -101.144 Base-Backbone interact. energy: -0.267 local terms energy: -93.203735 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -22.811 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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -260.738042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.738042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.997109 (E_RNA) where: Base-Base interactions energy: -156.335 where: short stacking energy: -73.140 Base-Backbone interact. energy: -1.248 local terms energy: -103.414170 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -258.378881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.378881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.592390 (E_RNA) where: Base-Base interactions energy: -170.886 where: short stacking energy: -84.759 Base-Backbone interact. energy: -1.564 local terms energy: -86.142257 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -415.691069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.691069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.694644 (E_RNA) where: Base-Base interactions energy: -282.369 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.593 local terms energy: -132.732842 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -401.520433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.520433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.543846 (E_RNA) where: Base-Base interactions energy: -264.651 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.001 local terms energy: -136.891843 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -40.050 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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -389.026228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.026228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.144814 (E_RNA) where: Base-Base interactions energy: -262.968 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.818 local terms energy: -125.359167 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -33.201 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -383.608480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.608480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.735373 (E_RNA) where: Base-Base interactions energy: -259.160 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.005 local terms energy: -124.570357 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -38.150 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: 437 Temperature: 1.100000 Total energy: -326.723417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.723417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.815973 (E_RNA) where: Base-Base interactions energy: -218.754 where: short stacking energy: -103.234 Base-Backbone interact. energy: -0.671 local terms energy: -107.390692 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -23.281 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: 437 Temperature: 1.150000 Total energy: -347.578315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.578315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.614348 (E_RNA) where: Base-Base interactions energy: -238.169 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.006 local terms energy: -109.439738 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -35.456 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: 437 Temperature: 1.200000 Total energy: -289.657192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.657192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.714857 (E_RNA) where: Base-Base interactions energy: -186.281 where: short stacking energy: -88.414 Base-Backbone interact. energy: -1.041 local terms energy: -102.392523 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -22.109 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: 437 Temperature: 1.250000 Total energy: -274.990912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.990912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.039277 (E_RNA) where: Base-Base interactions energy: -181.655 where: short stacking energy: -85.026 Base-Backbone interact. energy: -0.669 local terms energy: -92.714446 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -15.670 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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -282.967803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.967803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.106743 (E_RNA) where: Base-Base interactions energy: -201.140 where: short stacking energy: -88.845 Base-Backbone interact. energy: -0.222 local terms energy: -81.744735 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -263.211627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.211627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.493727 (E_RNA) where: Base-Base interactions energy: -175.165 where: short stacking energy: -87.820 Base-Backbone interact. energy: -0.103 local terms energy: -88.224984 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -405.963313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.963313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.036489 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -131.033 Base-Backbone interact. energy: 0.193 local terms energy: -139.292469 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -398.664255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.664255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.664255 (E_RNA) where: Base-Base interactions energy: -262.972 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.156 local terms energy: -135.536227 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -22.504 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: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -390.899447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.899447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.180285 (E_RNA) where: Base-Base interactions energy: -272.914 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.002 local terms energy: -118.264882 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -382.636826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.636826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.646934 (E_RNA) where: Base-Base interactions energy: -256.662 where: short stacking energy: -116.541 Base-Backbone interact. energy: -0.176 local terms energy: -125.808394 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -37.054 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -340.844824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.844824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.948042 (E_RNA) where: Base-Base interactions energy: -224.357 where: short stacking energy: -106.220 Base-Backbone interact. energy: -0.467 local terms energy: -116.124406 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -32.036 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -330.568093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.568093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.618985 (E_RNA) where: Base-Base interactions energy: -218.327 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.155 local terms energy: -112.136732 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -28.089 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: 438 Temperature: 1.200000 Total energy: -287.464154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.464154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.610702 (E_RNA) where: Base-Base interactions energy: -188.330 where: short stacking energy: -91.698 Base-Backbone interact. energy: -0.422 local terms energy: -98.859067 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -279.065009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.065009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.072322 (E_RNA) where: Base-Base interactions energy: -184.366 where: short stacking energy: -94.532 Base-Backbone interact. energy: -0.665 local terms energy: -94.041457 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -277.715442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.715442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.827687 (E_RNA) where: Base-Base interactions energy: -184.847 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.813 local terms energy: -92.167158 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -259.830466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.830466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.874329 (E_RNA) where: Base-Base interactions energy: -170.469 where: short stacking energy: -85.759 Base-Backbone interact. energy: -0.129 local terms energy: -89.276277 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -412.337514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.337514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.350227 (E_RNA) where: Base-Base interactions energy: -280.429 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.299 local terms energy: -131.621669 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -38.307 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: 439 Temperature: 0.950000 Total energy: -400.925361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.925361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.983316 (E_RNA) where: Base-Base interactions energy: -266.607 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.243 local terms energy: -134.134158 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -381.963364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.963364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.969366 (E_RNA) where: Base-Base interactions energy: -250.801 where: short stacking energy: -128.430 Base-Backbone interact. energy: -0.078 local terms energy: -131.091296 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -36.389 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: 439 Temperature: 1.050000 Total energy: -389.786493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.786493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.798292 (E_RNA) where: Base-Base interactions energy: -259.298 where: short stacking energy: -128.705 Base-Backbone interact. energy: -1.061 local terms energy: -129.439324 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -41.380 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -371.033546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.033546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.087969 (E_RNA) where: Base-Base interactions energy: -245.426 where: short stacking energy: -118.123 Base-Backbone interact. energy: -0.037 local terms energy: -125.624933 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -36.541 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: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -294.803283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.803283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.929590 (E_RNA) where: Base-Base interactions energy: -196.467 where: short stacking energy: -95.198 Base-Backbone interact. energy: -0.669 local terms energy: -97.793079 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -20.949 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -328.021966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.021966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.086393 (E_RNA) where: Base-Base interactions energy: -223.447 where: short stacking energy: -95.058 Base-Backbone interact. energy: -0.219 local terms energy: -104.420578 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -24.333 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -280.660407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.660407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.741843 (E_RNA) where: Base-Base interactions energy: -178.884 where: short stacking energy: -87.600 Base-Backbone interact. energy: 0.025 local terms energy: -101.882978 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -19.953 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: 439 Temperature: 1.300000 Total energy: -274.576182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.576182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.793877 (E_RNA) where: Base-Base interactions energy: -179.366 where: short stacking energy: -79.857 Base-Backbone interact. energy: 0.467 local terms energy: -95.894073 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -19.869 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: 439 Temperature: 1.350000 Total energy: -275.063654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.063654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.279265 (E_RNA) where: Base-Base interactions energy: -182.196 where: short stacking energy: -95.203 Base-Backbone interact. energy: 0.621 local terms energy: -93.703595 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -16.442 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: 440 Temperature: 0.900000 Total energy: -405.058399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.058399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.121890 (E_RNA) where: Base-Base interactions energy: -275.851 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.002 local terms energy: -129.268995 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -402.380662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.380662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.571293 (E_RNA) where: Base-Base interactions energy: -275.045 where: short stacking energy: -134.613 Base-Backbone interact. energy: -0.735 local terms energy: -126.791056 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -384.823844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.823844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.839211 (E_RNA) where: Base-Base interactions energy: -258.261 where: short stacking energy: -123.023 Base-Backbone interact. energy: -0.002 local terms energy: -126.576654 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -36.223 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: 440 Temperature: 1.050000 Total energy: -389.408993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.408993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.447225 (E_RNA) where: Base-Base interactions energy: -266.613 where: short stacking energy: -127.036 Base-Backbone interact. energy: -0.239 local terms energy: -122.595255 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -35.765 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: 440 Temperature: 1.100000 Total energy: -373.035894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.035894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.114403 (E_RNA) where: Base-Base interactions energy: -249.870 where: short stacking energy: -122.069 Base-Backbone interact. energy: -0.104 local terms energy: -123.140223 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -36.249 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: 440 Temperature: 1.150000 Total energy: -301.239748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.239748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.282466 (E_RNA) where: Base-Base interactions energy: -201.214 where: short stacking energy: -103.572 Base-Backbone interact. energy: 0.801 local terms energy: -100.869220 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -22.908 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: 440 Temperature: 1.200000 Total energy: -305.608856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.608856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.669219 (E_RNA) where: Base-Base interactions energy: -212.766 where: short stacking energy: -97.233 Base-Backbone interact. energy: -0.765 local terms energy: -92.138230 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -23.138 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: 440 Temperature: 1.250000 Total energy: -293.545091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.545091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.718423 (E_RNA) where: Base-Base interactions energy: -211.574 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.879 local terms energy: -81.265150 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -272.288456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.288456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.524490 (E_RNA) where: Base-Base interactions energy: -170.793 where: short stacking energy: -87.353 Base-Backbone interact. energy: -0.473 local terms energy: -101.258176 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -19.932 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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -256.523173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.523173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.643961 (E_RNA) where: Base-Base interactions energy: -158.618 where: short stacking energy: -72.484 Base-Backbone interact. energy: -1.008 local terms energy: -97.017916 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -14.973 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: 441 Temperature: 0.900000 Total energy: -418.361196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.361196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.376884 (E_RNA) where: Base-Base interactions energy: -281.464 where: short stacking energy: -136.601 Base-Backbone interact. energy: -1.132 local terms energy: -135.781041 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -400.946287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.946287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.126277 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.585 local terms energy: -132.669743 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -396.381120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.381120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.468451 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -124.725 Base-Backbone interact. energy: -0.860 local terms energy: -130.512293 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -36.918 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -371.148363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.148363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.236439 (E_RNA) where: Base-Base interactions energy: -254.791 where: short stacking energy: -111.607 Base-Backbone interact. energy: -1.234 local terms energy: -115.211848 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -30.947 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -367.171427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.171427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.218331 (E_RNA) where: Base-Base interactions energy: -243.637 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.792 local terms energy: -122.788831 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -34.662 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: 441 Temperature: 1.150000 Total energy: -326.765434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.765434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.765455 (E_RNA) where: Base-Base interactions energy: -212.049 where: short stacking energy: -103.261 Base-Backbone interact. energy: 0.069 local terms energy: -114.786048 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -296.834728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.834728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.022571 (E_RNA) where: Base-Base interactions energy: -191.633 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.047 local terms energy: -105.342202 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -308.309652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.309652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.455885 (E_RNA) where: Base-Base interactions energy: -201.442 where: short stacking energy: -97.092 Base-Backbone interact. energy: -0.104 local terms energy: -106.909646 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -26.718 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: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -303.821559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.821559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.879248 (E_RNA) where: Base-Base interactions energy: -211.762 where: short stacking energy: -101.907 Base-Backbone interact. energy: -1.114 local terms energy: -91.002546 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -20.769 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: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -275.219965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.219965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.486371 (E_RNA) where: Base-Base interactions energy: -181.381 where: short stacking energy: -81.994 Base-Backbone interact. energy: -0.245 local terms energy: -93.860494 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -403.093066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.093066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.113416 (E_RNA) where: Base-Base interactions energy: -268.924 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.451 local terms energy: -133.738534 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -392.655012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.655012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.794053 (E_RNA) where: Base-Base interactions energy: -266.163 where: short stacking energy: -135.235 Base-Backbone interact. energy: -0.000 local terms energy: -126.630317 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -37.774 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: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -395.844347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.844347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.844347 (E_RNA) where: Base-Base interactions energy: -265.913 where: short stacking energy: -127.727 Base-Backbone interact. energy: -1.016 local terms energy: -128.916056 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.050000 Total energy: -394.948749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.948749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991298 (E_RNA) where: Base-Base interactions energy: -266.487 where: short stacking energy: -121.722 Base-Backbone interact. energy: -1.838 local terms energy: -126.666045 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -36.273 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -366.174582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.174582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.195177 (E_RNA) where: Base-Base interactions energy: -242.732 where: short stacking energy: -123.877 Base-Backbone interact. energy: -3.025 local terms energy: -120.438676 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -32.672 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -343.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.619721 (E_RNA) where: Base-Base interactions energy: -223.806 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.284 local terms energy: -119.529159 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -32.421 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: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -313.285139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.285139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.360651 (E_RNA) where: Base-Base interactions energy: -207.262 where: short stacking energy: -99.533 Base-Backbone interact. energy: 1.344 local terms energy: -107.442158 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -317.809258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.809258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.847908 (E_RNA) where: Base-Base interactions energy: -210.616 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.838 local terms energy: -106.394644 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -31.098 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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -301.008953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.008953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.044684 (E_RNA) where: Base-Base interactions energy: -194.912 where: short stacking energy: -85.841 Base-Backbone interact. energy: -0.600 local terms energy: -105.532524 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -24.594 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -270.666397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.666397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.743658 (E_RNA) where: Base-Base interactions energy: -175.682 where: short stacking energy: -93.355 Base-Backbone interact. energy: -0.145 local terms energy: -94.916342 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -19.619 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -410.796047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.796047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.796047 (E_RNA) where: Base-Base interactions energy: -274.460 where: short stacking energy: -127.020 Base-Backbone interact. energy: -0.077 local terms energy: -136.259325 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.240 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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -405.595379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.595379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.652191 (E_RNA) where: Base-Base interactions energy: -267.823 where: short stacking energy: -127.214 Base-Backbone interact. energy: -0.713 local terms energy: -137.116283 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -384.742405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.742405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.021785 (E_RNA) where: Base-Base interactions energy: -249.661 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.026 local terms energy: -135.334706 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -381.251376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.251376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.316436 (E_RNA) where: Base-Base interactions energy: -254.465 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.601 local terms energy: -126.250446 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -35.796 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -352.305557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.305557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.343219 (E_RNA) where: Base-Base interactions energy: -239.516 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.131 local terms energy: -112.696044 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -28.131 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: 443 Temperature: 1.150000 Total energy: -320.100970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.100970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.203409 (E_RNA) where: Base-Base interactions energy: -219.768 where: short stacking energy: -97.181 Base-Backbone interact. energy: -0.204 local terms energy: -100.231634 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -22.444 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -341.949993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.949993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.042851 (E_RNA) where: Base-Base interactions energy: -229.131 where: short stacking energy: -98.654 Base-Backbone interact. energy: -0.444 local terms energy: -112.468191 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -309.503343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.503343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.686058 (E_RNA) where: Base-Base interactions energy: -207.906 where: short stacking energy: -97.047 Base-Backbone interact. energy: -0.354 local terms energy: -101.426156 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -26.229 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -283.101484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.101484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.757945 (E_RNA) where: Base-Base interactions energy: -183.462 where: short stacking energy: -92.267 Base-Backbone interact. energy: -0.090 local terms energy: -100.206303 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -23.367 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: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -256.323504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.323504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.353350 (E_RNA) where: Base-Base interactions energy: -160.883 where: short stacking energy: -74.502 Base-Backbone interact. energy: -0.707 local terms energy: -94.763757 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -15.649 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -416.668625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.668625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.728004 (E_RNA) where: Base-Base interactions energy: -274.345 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.879 local terms energy: -141.503470 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -402.391506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.391506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.496214 (E_RNA) where: Base-Base interactions energy: -275.730 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.170 local terms energy: -126.596262 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -395.896547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.896547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.963728 (E_RNA) where: Base-Base interactions energy: -266.747 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.003 local terms energy: -129.214605 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -38.516 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -378.304144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.304144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.311645 (E_RNA) where: Base-Base interactions energy: -254.876 where: short stacking energy: -121.209 Base-Backbone interact. energy: -0.158 local terms energy: -123.277200 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -356.473013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.473013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.507853 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -123.174 Base-Backbone interact. energy: 0.505 local terms energy: -114.622513 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -324.067531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.067531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.507656 (E_RNA) where: Base-Base interactions energy: -204.068 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.062 local terms energy: -120.377077 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -334.186513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.186513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.347929 (E_RNA) where: Base-Base interactions energy: -227.837 where: short stacking energy: -99.017 Base-Backbone interact. energy: -1.553 local terms energy: -104.957003 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -307.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.538692 (E_RNA) where: Base-Base interactions energy: -202.994 where: short stacking energy: -92.454 Base-Backbone interact. energy: -0.106 local terms energy: -104.439469 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -308.761057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.761057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.796097 (E_RNA) where: Base-Base interactions energy: -206.683 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.599 local terms energy: -101.514715 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -269.275860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.275860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.306759 (E_RNA) where: Base-Base interactions energy: -172.009 where: short stacking energy: -80.869 Base-Backbone interact. energy: -0.253 local terms energy: -97.044409 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -19.812 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -401.331267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.331267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.396064 (E_RNA) where: Base-Base interactions energy: -265.525 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.141 local terms energy: -135.730485 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -36.197 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -376.995929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.995929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.095189 (E_RNA) where: Base-Base interactions energy: -255.156 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.108 local terms energy: -121.830931 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -30.511 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: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -382.824197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.824197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.824197 (E_RNA) where: Base-Base interactions energy: -265.917 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.382 local terms energy: -116.525186 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: -0.000 (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: 445 Temperature: 1.050000 Total energy: -364.176907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.176907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.225781 (E_RNA) where: Base-Base interactions energy: -250.720 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.241 local terms energy: -113.265146 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -27.745 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -374.427672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.427672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.551643 (E_RNA) where: Base-Base interactions energy: -250.994 where: short stacking energy: -121.053 Base-Backbone interact. energy: -0.003 local terms energy: -123.554779 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -34.550 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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -323.810107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.810107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.883006 (E_RNA) where: Base-Base interactions energy: -218.138 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.855 local terms energy: -104.889985 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -28.286 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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -323.768544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.768544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.899925 (E_RNA) where: Base-Base interactions energy: -219.257 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.090 local terms energy: -104.553607 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -31.455 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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -292.199636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.199636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.395264 (E_RNA) where: Base-Base interactions energy: -200.274 where: short stacking energy: -86.896 Base-Backbone interact. energy: -1.277 local terms energy: -90.844541 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -263.626612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.626612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.857305 (E_RNA) where: Base-Base interactions energy: -168.770 where: short stacking energy: -78.116 Base-Backbone interact. energy: -1.306 local terms energy: -93.781532 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -273.229293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.229293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.280381 (E_RNA) where: Base-Base interactions energy: -184.279 where: short stacking energy: -81.625 Base-Backbone interact. energy: -0.496 local terms energy: -88.505208 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -15.385 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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -400.917550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.917550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.928259 (E_RNA) where: Base-Base interactions energy: -269.023 where: short stacking energy: -120.873 Base-Backbone interact. energy: 0.995 local terms energy: -132.900489 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -39.700 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: 446 Temperature: 0.950000 Total energy: -397.145106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.145106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.155357 (E_RNA) where: Base-Base interactions energy: -266.032 where: short stacking energy: -128.162 Base-Backbone interact. energy: -0.007 local terms energy: -131.116248 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -396.473283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.473283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.521499 (E_RNA) where: Base-Base interactions energy: -264.820 where: short stacking energy: -124.419 Base-Backbone interact. energy: -0.074 local terms energy: -131.627084 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -349.884989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.884989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.904550 (E_RNA) where: Base-Base interactions energy: -240.611 where: short stacking energy: -110.674 Base-Backbone interact. energy: 1.588 local terms energy: -110.881587 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -373.893133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.893133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.901545 (E_RNA) where: Base-Base interactions energy: -249.547 where: short stacking energy: -118.024 Base-Backbone interact. energy: -0.694 local terms energy: -123.660631 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -34.055 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: 446 Temperature: 1.150000 Total energy: -323.112664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.112664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.201503 (E_RNA) where: Base-Base interactions energy: -214.979 where: short stacking energy: -103.485 Base-Backbone interact. energy: 0.239 local terms energy: -108.462036 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -24.955 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: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -315.400745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.400745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.666193 (E_RNA) where: Base-Base interactions energy: -208.305 where: short stacking energy: -91.399 Base-Backbone interact. energy: -0.155 local terms energy: -107.206255 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -307.048600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.048600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.306579 (E_RNA) where: Base-Base interactions energy: -207.622 where: short stacking energy: -101.610 Base-Backbone interact. energy: -0.359 local terms energy: -99.325583 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -288.292164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.292164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.368796 (E_RNA) where: Base-Base interactions energy: -189.148 where: short stacking energy: -90.421 Base-Backbone interact. energy: -0.385 local terms energy: -98.835442 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -19.809 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: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -273.241353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.241353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.429852 (E_RNA) where: Base-Base interactions energy: -183.008 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.225 local terms energy: -90.197693 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -19.588 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: 447 Temperature: 0.900000 Total energy: -409.184313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.184313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.308951 (E_RNA) where: Base-Base interactions energy: -278.230 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.304 local terms energy: -130.775536 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -403.182095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.182095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.182969 (E_RNA) where: Base-Base interactions energy: -271.056 where: short stacking energy: -132.387 Base-Backbone interact. energy: -1.175 local terms energy: -130.951755 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -37.870 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -399.619641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.619641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.665435 (E_RNA) where: Base-Base interactions energy: -267.294 where: short stacking energy: -126.395 Base-Backbone interact. energy: -0.338 local terms energy: -132.033393 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -370.849839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.849839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.952522 (E_RNA) where: Base-Base interactions energy: -254.301 where: short stacking energy: -118.598 Base-Backbone interact. energy: -0.234 local terms energy: -116.417686 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -351.829127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.829127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.048948 (E_RNA) where: Base-Base interactions energy: -238.225 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.422 local terms energy: -113.401631 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -29.118 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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -329.312891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.312891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.503545 (E_RNA) where: Base-Base interactions energy: -225.310 where: short stacking energy: -106.318 Base-Backbone interact. energy: -0.099 local terms energy: -104.093871 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -32.374 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: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -312.477260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.477260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.560695 (E_RNA) where: Base-Base interactions energy: -208.167 where: short stacking energy: -96.893 Base-Backbone interact. energy: -0.252 local terms energy: -104.141312 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -21.554 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -324.298282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.298282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.385279 (E_RNA) where: Base-Base interactions energy: -213.286 where: short stacking energy: -98.434 Base-Backbone interact. energy: -1.021 local terms energy: -110.077793 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -28.724 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: 447 Temperature: 1.300000 Total energy: -266.767686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.767686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.992372 (E_RNA) where: Base-Base interactions energy: -168.136 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.173 local terms energy: -98.683446 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -15.541 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: 447 Temperature: 1.350000 Total energy: -251.068142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.068142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.427494 (E_RNA) where: Base-Base interactions energy: -165.793 where: short stacking energy: -73.628 Base-Backbone interact. energy: -0.216 local terms energy: -85.418511 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -410.047659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.047659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.071251 (E_RNA) where: Base-Base interactions energy: -281.036 where: short stacking energy: -122.607 Base-Backbone interact. energy: -0.286 local terms energy: -128.749769 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -35.363 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: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -400.012819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.012819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.238366 (E_RNA) where: Base-Base interactions energy: -268.989 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.000 local terms energy: -131.248929 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -397.227204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.227204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.331330 (E_RNA) where: Base-Base interactions energy: -260.887 where: short stacking energy: -121.925 Base-Backbone interact. energy: 0.230 local terms energy: -136.674245 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -377.916644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.916644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.032074 (E_RNA) where: Base-Base interactions energy: -260.151 where: short stacking energy: -121.730 Base-Backbone interact. energy: 2.675 local terms energy: -120.556050 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -36.713 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -351.845473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.845473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.926079 (E_RNA) where: Base-Base interactions energy: -238.196 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.078 local terms energy: -113.651356 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -30.926 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: 448 Temperature: 1.150000 Total energy: -365.266614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.266614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.512323 (E_RNA) where: Base-Base interactions energy: -246.019 where: short stacking energy: -109.249 Base-Backbone interact. energy: -0.321 local terms energy: -119.171737 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -315.829270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.829270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.017237 (E_RNA) where: Base-Base interactions energy: -196.493 where: short stacking energy: -94.069 Base-Backbone interact. energy: -0.037 local terms energy: -119.488068 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -349.203123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.203123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.203123 (E_RNA) where: Base-Base interactions energy: -235.742 where: short stacking energy: -116.426 Base-Backbone interact. energy: -0.305 local terms energy: -113.155946 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -310.401265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.401265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.274461 (E_RNA) where: Base-Base interactions energy: -204.338 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.219 local terms energy: -106.717481 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -283.783982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.783982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.813893 (E_RNA) where: Base-Base interactions energy: -183.431 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.216 local terms energy: -100.166777 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -24.842 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: 449 Temperature: 0.900000 Total energy: -414.933916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.933916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.010728 (E_RNA) where: Base-Base interactions energy: -281.969 where: short stacking energy: -128.806 Base-Backbone interact. energy: -1.294 local terms energy: -131.747393 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -399.849069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.849069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.055894 (E_RNA) where: Base-Base interactions energy: -264.970 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.078 local terms energy: -135.008758 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -387.115381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.115381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.115381 (E_RNA) where: Base-Base interactions energy: -260.782 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.989 local terms energy: -125.343596 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -382.457963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.457963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.476323 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.202 local terms energy: -117.123493 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -352.836460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.836460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.996104 (E_RNA) where: Base-Base interactions energy: -240.355 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.036 local terms energy: -112.604341 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -32.727 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: 449 Temperature: 1.150000 Total energy: -356.227842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.227842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.262014 (E_RNA) where: Base-Base interactions energy: -247.880 where: short stacking energy: -113.978 Base-Backbone interact. energy: -0.110 local terms energy: -108.271864 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -33.525 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: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -347.938273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.938273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.010891 (E_RNA) where: Base-Base interactions energy: -229.324 where: short stacking energy: -102.472 Base-Backbone interact. energy: -1.125 local terms energy: -117.561591 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -35.657 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -311.428931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.428931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.699586 (E_RNA) where: Base-Base interactions energy: -213.666 where: short stacking energy: -96.777 Base-Backbone interact. energy: -0.306 local terms energy: -97.726890 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -25.295 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -298.896249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.896249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.130189 (E_RNA) where: Base-Base interactions energy: -204.459 where: short stacking energy: -99.387 Base-Backbone interact. energy: -1.182 local terms energy: -93.488701 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -258.181655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.181655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.232274 (E_RNA) where: Base-Base interactions energy: -159.354 where: short stacking energy: -70.406 Base-Backbone interact. energy: 0.439 local terms energy: -99.317246 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -407.815375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.815375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.009270 (E_RNA) where: Base-Base interactions energy: -273.501 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.095 local terms energy: -134.412662 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -398.948282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.948282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.064114 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -126.001 Base-Backbone interact. energy: -0.042 local terms energy: -127.582705 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -37.156 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: 450 Temperature: 1.000000 Total energy: -383.019324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.019324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.074012 (E_RNA) where: Base-Base interactions energy: -255.739 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.355 local terms energy: -126.980638 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -363.327749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.327749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.327749 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -115.345 Base-Backbone interact. energy: -1.761 local terms energy: -118.158946 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.100000 Total energy: -367.136028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.136028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.360218 (E_RNA) where: Base-Base interactions energy: -250.126 where: short stacking energy: -121.813 Base-Backbone interact. energy: -0.446 local terms energy: -116.788349 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -333.359685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.359685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.474116 (E_RNA) where: Base-Base interactions energy: -221.969 where: short stacking energy: -105.601 Base-Backbone interact. energy: 0.979 local terms energy: -112.484151 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -25.210 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -293.833344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.833344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.902268 (E_RNA) where: Base-Base interactions energy: -185.382 where: short stacking energy: -97.990 Base-Backbone interact. energy: -0.534 local terms energy: -107.985885 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -26.373 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -331.362196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.362196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.553743 (E_RNA) where: Base-Base interactions energy: -216.286 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.250 local terms energy: -115.017982 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -27.505 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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -288.851544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.851544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.030192 (E_RNA) where: Base-Base interactions energy: -187.190 where: short stacking energy: -88.143 Base-Backbone interact. energy: -0.382 local terms energy: -101.458070 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -263.612109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.612109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.612109 (E_RNA) where: Base-Base interactions energy: -173.524 where: short stacking energy: -76.797 Base-Backbone interact. energy: -1.106 local terms energy: -88.982402 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: -0.000 (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: 451 Temperature: 0.900000 Total energy: -408.498024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.498024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.527766 (E_RNA) where: Base-Base interactions energy: -264.153 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.003 local terms energy: -144.371555 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -391.670119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.670119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.770110 (E_RNA) where: Base-Base interactions energy: -265.446 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.700 local terms energy: -125.624111 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -35.357 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -380.793821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.793821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.814229 (E_RNA) where: Base-Base interactions energy: -252.970 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.633 local terms energy: -127.210540 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -37.562 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -360.559712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.559712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.632326 (E_RNA) where: Base-Base interactions energy: -240.124 where: short stacking energy: -112.501 Base-Backbone interact. energy: -0.045 local terms energy: -120.463121 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -28.721 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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -351.686440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.686440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.909670 (E_RNA) where: Base-Base interactions energy: -237.177 where: short stacking energy: -103.780 Base-Backbone interact. energy: -1.465 local terms energy: -113.267411 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -360.727367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.727367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.749019 (E_RNA) where: Base-Base interactions energy: -254.918 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.140 local terms energy: -105.691624 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -31.104 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -311.094729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.094729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.169645 (E_RNA) where: Base-Base interactions energy: -217.123 where: short stacking energy: -92.544 Base-Backbone interact. energy: -0.087 local terms energy: -93.959286 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -26.855 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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -278.179479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.179479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.358538 (E_RNA) where: Base-Base interactions energy: -184.865 where: short stacking energy: -89.444 Base-Backbone interact. energy: 0.493 local terms energy: -93.987142 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -332.311291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.311291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.574758 (E_RNA) where: Base-Base interactions energy: -207.444 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.288 local terms energy: -124.842685 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -254.221494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.221494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.743072 (E_RNA) where: Base-Base interactions energy: -154.821 where: short stacking energy: -69.163 Base-Backbone interact. energy: 0.275 local terms energy: -100.197163 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -408.324006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.324006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.558191 (E_RNA) where: Base-Base interactions energy: -269.084 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.131 local terms energy: -139.343804 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -404.532214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.532214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.549021 (E_RNA) where: Base-Base interactions energy: -276.480 where: short stacking energy: -129.967 Base-Backbone interact. energy: 0.392 local terms energy: -128.461138 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -371.483755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.483755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.643463 (E_RNA) where: Base-Base interactions energy: -245.557 where: short stacking energy: -120.147 Base-Backbone interact. energy: -0.607 local terms energy: -125.479247 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -384.735318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.735318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.892920 (E_RNA) where: Base-Base interactions energy: -262.873 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.019 local terms energy: -122.000830 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -363.521840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.521840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.614083 (E_RNA) where: Base-Base interactions energy: -243.487 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.176 local terms energy: -119.950697 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -32.783 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: 452 Temperature: 1.150000 Total energy: -359.042636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.042636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.169836 (E_RNA) where: Base-Base interactions energy: -239.242 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.244 local terms energy: -119.684266 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -36.595 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: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -318.664603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.664603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.664603 (E_RNA) where: Base-Base interactions energy: -216.045 where: short stacking energy: -108.416 Base-Backbone interact. energy: -0.009 local terms energy: -102.610981 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -317.168897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.168897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.256956 (E_RNA) where: Base-Base interactions energy: -218.183 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.291 local terms energy: -98.782451 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -24.597 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -287.513978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.513978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.720789 (E_RNA) where: Base-Base interactions energy: -190.708 where: short stacking energy: -88.415 Base-Backbone interact. energy: -0.338 local terms energy: -96.674845 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -285.249496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.249496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.348399 (E_RNA) where: Base-Base interactions energy: -189.778 where: short stacking energy: -96.707 Base-Backbone interact. energy: 0.282 local terms energy: -95.852381 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -407.418643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.418643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.473266 (E_RNA) where: Base-Base interactions energy: -271.135 where: short stacking energy: -135.408 Base-Backbone interact. energy: -0.267 local terms energy: -136.071108 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -39.329 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -399.746054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.746054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.763515 (E_RNA) where: Base-Base interactions energy: -266.593 where: short stacking energy: -127.548 Base-Backbone interact. energy: -0.394 local terms energy: -132.777367 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -397.022125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.022125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.048585 (E_RNA) where: Base-Base interactions energy: -265.733 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.656 local terms energy: -130.659659 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -38.360 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: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -381.755960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.755960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.121797 (E_RNA) where: Base-Base interactions energy: -265.529 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.322 local terms energy: -116.269977 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -357.731124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.731124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.931069 (E_RNA) where: Base-Base interactions energy: -249.975 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.003 local terms energy: -107.952812 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -33.079 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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -353.116289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.116289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.191445 (E_RNA) where: Base-Base interactions energy: -235.895 where: short stacking energy: -115.213 Base-Backbone interact. energy: -0.498 local terms energy: -116.798877 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -33.328 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: 453 Temperature: 1.200000 Total energy: -352.746412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.746412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.754699 (E_RNA) where: Base-Base interactions energy: -237.971 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.333 local terms energy: -114.450757 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -32.105 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -324.497634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.497634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.622996 (E_RNA) where: Base-Base interactions energy: -225.684 where: short stacking energy: -103.304 Base-Backbone interact. energy: 4.840 local terms energy: -103.778868 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -26.909 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -292.896504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.896504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.263788 (E_RNA) where: Base-Base interactions energy: -201.588 where: short stacking energy: -97.813 Base-Backbone interact. energy: -0.775 local terms energy: -90.900917 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -291.215925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.215925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.399557 (E_RNA) where: Base-Base interactions energy: -193.783 where: short stacking energy: -89.569 Base-Backbone interact. energy: -0.119 local terms energy: -97.497876 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -405.049510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.049510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.101350 (E_RNA) where: Base-Base interactions energy: -273.683 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.280 local terms energy: -131.137999 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -35.208 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -396.348776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.348776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.423129 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -118.261 Base-Backbone interact. energy: -2.104 local terms energy: -134.291913 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -388.233982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.233982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.372313 (E_RNA) where: Base-Base interactions energy: -262.668 where: short stacking energy: -135.665 Base-Backbone interact. energy: 1.325 local terms energy: -127.029336 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -367.376871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.376871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.605086 (E_RNA) where: Base-Base interactions energy: -245.378 where: short stacking energy: -117.491 Base-Backbone interact. energy: 1.336 local terms energy: -123.563363 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -350.673659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.673659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.683044 (E_RNA) where: Base-Base interactions energy: -231.312 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.153 local terms energy: -119.218044 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -28.541 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: 454 Temperature: 1.150000 Total energy: -318.261453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.261453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.303825 (E_RNA) where: Base-Base interactions energy: -211.329 where: short stacking energy: -99.823 Base-Backbone interact. energy: -0.789 local terms energy: -106.186428 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -27.987 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -309.492606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.492606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.841375 (E_RNA) where: Base-Base interactions energy: -194.316 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.260 local terms energy: -115.265596 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -328.884246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.884246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.987311 (E_RNA) where: Base-Base interactions energy: -231.135 where: short stacking energy: -114.305 Base-Backbone interact. energy: -0.063 local terms energy: -97.789700 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -26.800 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: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -307.664292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.664292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.737808 (E_RNA) where: Base-Base interactions energy: -200.889 where: short stacking energy: -94.346 Base-Backbone interact. energy: 2.718 local terms energy: -109.566697 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -252.963565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.963565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.154833 (E_RNA) where: Base-Base interactions energy: -164.242 where: short stacking energy: -80.135 Base-Backbone interact. energy: -1.264 local terms energy: -87.649151 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -19.248 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: 455 Temperature: 0.900000 Total energy: -408.804373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.804373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.806234 (E_RNA) where: Base-Base interactions energy: -268.842 where: short stacking energy: -130.525 Base-Backbone interact. energy: -0.474 local terms energy: -139.489440 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -399.674615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.674615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.837812 (E_RNA) where: Base-Base interactions energy: -263.392 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.101 local terms energy: -136.344472 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -385.878821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.878821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.897995 (E_RNA) where: Base-Base interactions energy: -256.410 where: short stacking energy: -123.452 Base-Backbone interact. energy: -1.450 local terms energy: -128.038422 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -314.797210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.797210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.805507 (E_RNA) where: Base-Base interactions energy: -210.136 where: short stacking energy: -91.595 Base-Backbone interact. energy: -0.200 local terms energy: -104.468764 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -25.605 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: 455 Temperature: 1.100000 Total energy: -351.449395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.449395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.455487 (E_RNA) where: Base-Base interactions energy: -229.559 where: short stacking energy: -109.246 Base-Backbone interact. energy: -0.165 local terms energy: -121.731594 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -328.792002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.792002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.906612 (E_RNA) where: Base-Base interactions energy: -217.733 where: short stacking energy: -102.919 Base-Backbone interact. energy: -1.192 local terms energy: -109.981978 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -26.692 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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -287.334629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.334629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.592106 (E_RNA) where: Base-Base interactions energy: -185.383 where: short stacking energy: -94.235 Base-Backbone interact. energy: -0.096 local terms energy: -102.112995 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -20.540 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -329.108178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.108178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.158479 (E_RNA) where: Base-Base interactions energy: -221.072 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.402 local terms energy: -107.684142 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -29.434 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: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -297.599552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.599552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.628285 (E_RNA) where: Base-Base interactions energy: -212.782 where: short stacking energy: -93.128 Base-Backbone interact. energy: 0.564 local terms energy: -85.410823 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -30.557 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: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -258.840519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.840519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.611063 (E_RNA) where: Base-Base interactions energy: -168.613 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.050 local terms energy: -90.947544 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -20.252 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: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -408.768876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.768876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.795078 (E_RNA) where: Base-Base interactions energy: -268.046 where: short stacking energy: -124.428 Base-Backbone interact. energy: -1.612 local terms energy: -139.137369 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -39.465 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: 456 Temperature: 0.950000 Total energy: -395.671891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.671891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.694072 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -126.712 Base-Backbone interact. energy: -0.047 local terms energy: -129.719149 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -357.882240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.882240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.906440 (E_RNA) where: Base-Base interactions energy: -239.845 where: short stacking energy: -107.920 Base-Backbone interact. energy: -0.046 local terms energy: -118.015626 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -29.853 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -384.260067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.260067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.349692 (E_RNA) where: Base-Base interactions energy: -256.690 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.540 local terms energy: -127.119462 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -326.693272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.693272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.849523 (E_RNA) where: Base-Base interactions energy: -230.657 where: short stacking energy: -123.160 Base-Backbone interact. energy: -0.156 local terms energy: -96.036381 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -25.999 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -346.758677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.758677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.824856 (E_RNA) where: Base-Base interactions energy: -224.409 where: short stacking energy: -106.268 Base-Backbone interact. energy: -0.306 local terms energy: -122.109983 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -321.588830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.588830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.790991 (E_RNA) where: Base-Base interactions energy: -219.363 where: short stacking energy: -103.253 Base-Backbone interact. energy: -1.220 local terms energy: -101.208184 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -27.847 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -280.320803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.320803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.657645 (E_RNA) where: Base-Base interactions energy: -179.404 where: short stacking energy: -98.776 Base-Backbone interact. energy: -0.705 local terms energy: -100.548812 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -278.006817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.006817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.087691 (E_RNA) where: Base-Base interactions energy: -179.376 where: short stacking energy: -83.978 Base-Backbone interact. energy: -0.604 local terms energy: -98.107956 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -22.898 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: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -275.124962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.124962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.320400 (E_RNA) where: Base-Base interactions energy: -190.607 where: short stacking energy: -87.531 Base-Backbone interact. energy: -0.047 local terms energy: -84.666454 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -410.280011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.280011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.377707 (E_RNA) where: Base-Base interactions energy: -280.024 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.350 local terms energy: -130.003460 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -34.946 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: 457 Temperature: 0.950000 Total energy: -408.110679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.110679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.110679 (E_RNA) where: Base-Base interactions energy: -271.674 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.789 local terms energy: -135.647378 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 1.000000 Total energy: -371.754784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.754784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.832261 (E_RNA) where: Base-Base interactions energy: -251.003 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.059 local terms energy: -120.769444 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -356.937694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.937694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.941296 (E_RNA) where: Base-Base interactions energy: -244.561 where: short stacking energy: -119.885 Base-Backbone interact. energy: 0.753 local terms energy: -113.133533 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -29.215 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -379.377672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.377672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.462934 (E_RNA) where: Base-Base interactions energy: -253.103 where: short stacking energy: -130.729 Base-Backbone interact. energy: -0.861 local terms energy: -125.499417 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -36.229 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: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -344.369103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.369103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.369103 (E_RNA) where: Base-Base interactions energy: -233.118 where: short stacking energy: -112.031 Base-Backbone interact. energy: -0.636 local terms energy: -110.615027 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -336.809174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.809174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.824797 (E_RNA) where: Base-Base interactions energy: -238.754 where: short stacking energy: -116.327 Base-Backbone interact. energy: -0.012 local terms energy: -98.059409 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -27.987 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: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -287.743155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.743155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.199129 (E_RNA) where: Base-Base interactions energy: -183.732 where: short stacking energy: -90.317 Base-Backbone interact. energy: -0.594 local terms energy: -103.873413 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -24.145 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -307.373484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.373484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.446769 (E_RNA) where: Base-Base interactions energy: -206.615 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.207 local terms energy: -100.624061 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -23.959 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: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -276.586223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.586223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.637274 (E_RNA) where: Base-Base interactions energy: -184.332 where: short stacking energy: -80.316 Base-Backbone interact. energy: -0.622 local terms energy: -91.682711 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -19.389 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: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -402.853945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.853945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.853945 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.867 local terms energy: -132.057738 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -396.432436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.432436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.609512 (E_RNA) where: Base-Base interactions energy: -265.132 where: short stacking energy: -127.079 Base-Backbone interact. energy: -0.010 local terms energy: -131.467350 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -37.612 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -392.967126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.967126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.980859 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -116.380 Base-Backbone interact. energy: -0.770 local terms energy: -126.428903 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -358.717617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.717617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.727614 (E_RNA) where: Base-Base interactions energy: -241.233 where: short stacking energy: -120.138 Base-Backbone interact. energy: -1.608 local terms energy: -115.886592 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -385.316832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.316832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403865 (E_RNA) where: Base-Base interactions energy: -262.550 where: short stacking energy: -132.499 Base-Backbone interact. energy: 0.401 local terms energy: -123.254992 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -35.204 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: 458 Temperature: 1.150000 Total energy: -343.874196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.874196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.978628 (E_RNA) where: Base-Base interactions energy: -245.028 where: short stacking energy: -106.803 Base-Backbone interact. energy: 0.659 local terms energy: -99.609182 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -28.986 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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -358.496884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.496884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.913371 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -117.245 Base-Backbone interact. energy: -0.568 local terms energy: -119.770463 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -34.405 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -304.190169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.190169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.314133 (E_RNA) where: Base-Base interactions energy: -200.591 where: short stacking energy: -102.520 Base-Backbone interact. energy: -1.297 local terms energy: -102.425667 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -311.117000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.117000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.194792 (E_RNA) where: Base-Base interactions energy: -215.114 where: short stacking energy: -98.314 Base-Backbone interact. energy: -0.370 local terms energy: -95.710442 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -27.270 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -252.586791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.586791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.170127 (E_RNA) where: Base-Base interactions energy: -154.363 where: short stacking energy: -76.561 Base-Backbone interact. energy: -0.668 local terms energy: -98.138638 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -401.592664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.592664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.736526 (E_RNA) where: Base-Base interactions energy: -266.839 where: short stacking energy: -133.083 Base-Backbone interact. energy: 0.432 local terms energy: -135.328975 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -399.861962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.861962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.900948 (E_RNA) where: Base-Base interactions energy: -270.978 where: short stacking energy: -130.484 Base-Backbone interact. energy: -0.497 local terms energy: -128.426323 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -368.106306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.106306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.406497 (E_RNA) where: Base-Base interactions energy: -251.479 where: short stacking energy: -118.285 Base-Backbone interact. energy: -0.151 local terms energy: -116.776874 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -30.796 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: 459 Temperature: 1.050000 Total energy: -378.418249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.418249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.487624 (E_RNA) where: Base-Base interactions energy: -262.475 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.607 local terms energy: -115.405819 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -342.708090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.708090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.854612 (E_RNA) where: Base-Base interactions energy: -235.120 where: short stacking energy: -111.397 Base-Backbone interact. energy: 0.035 local terms energy: -107.769172 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -31.709 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: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -348.919355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.919355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.921717 (E_RNA) where: Base-Base interactions energy: -237.668 where: short stacking energy: -106.352 Base-Backbone interact. energy: -0.180 local terms energy: -111.074022 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -28.583 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: 459 Temperature: 1.200000 Total energy: -304.171441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.171441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.381268 (E_RNA) where: Base-Base interactions energy: -199.924 where: short stacking energy: -95.621 Base-Backbone interact. energy: -0.804 local terms energy: -103.653144 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -301.408233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.408233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.761991 (E_RNA) where: Base-Base interactions energy: -191.532 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.032 local terms energy: -110.197722 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -300.491844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.491844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.786450 (E_RNA) where: Base-Base interactions energy: -196.441 where: short stacking energy: -96.494 Base-Backbone interact. energy: -1.006 local terms energy: -103.339342 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -27.265 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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -254.643850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.643850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.985641 (E_RNA) where: Base-Base interactions energy: -164.136 where: short stacking energy: -74.427 Base-Backbone interact. energy: -0.189 local terms energy: -90.660887 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -411.758967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.758967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.962136 (E_RNA) where: Base-Base interactions energy: -271.487 where: short stacking energy: -132.480 Base-Backbone interact. energy: -0.877 local terms energy: -139.597604 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -401.108227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.108227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.144226 (E_RNA) where: Base-Base interactions energy: -268.108 where: short stacking energy: -126.808 Base-Backbone interact. energy: -0.003 local terms energy: -133.032976 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -381.501917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.501917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.518561 (E_RNA) where: Base-Base interactions energy: -254.888 where: short stacking energy: -118.705 Base-Backbone interact. energy: -0.719 local terms energy: -125.912174 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -35.627 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: 460 Temperature: 1.050000 Total energy: -375.858972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.858972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.929985 (E_RNA) where: Base-Base interactions energy: -248.547 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.221 local terms energy: -127.162535 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -35.801 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: 460 Temperature: 1.100000 Total energy: -360.990603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.990603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.118330 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.001 local terms energy: -125.228675 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -346.411754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.411754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.413268 (E_RNA) where: Base-Base interactions energy: -242.554 where: short stacking energy: -110.838 Base-Backbone interact. energy: 2.834 local terms energy: -106.693518 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -25.275 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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -317.509992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.509992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.764979 (E_RNA) where: Base-Base interactions energy: -212.474 where: short stacking energy: -105.368 Base-Backbone interact. energy: -0.015 local terms energy: -105.276910 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -28.387 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: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -283.975739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.975739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.136921 (E_RNA) where: Base-Base interactions energy: -181.570 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.173 local terms energy: -102.393896 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -18.552 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: 460 Temperature: 1.300000 Total energy: -258.814544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.814544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.830732 (E_RNA) where: Base-Base interactions energy: -162.669 where: short stacking energy: -77.704 Base-Backbone interact. energy: -0.807 local terms energy: -95.354922 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -13.011 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: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -299.731802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.731802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.911177 (E_RNA) where: Base-Base interactions energy: -196.459 where: short stacking energy: -98.698 Base-Backbone interact. energy: -1.137 local terms energy: -102.315414 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -21.985 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: 461 Temperature: 0.900000 Total energy: -408.336714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.336714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.336714 (E_RNA) where: Base-Base interactions energy: -278.674 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.517 local terms energy: -129.145554 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 0.950000 Total energy: -404.895568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.895568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.943649 (E_RNA) where: Base-Base interactions energy: -270.504 where: short stacking energy: -130.036 Base-Backbone interact. energy: -1.378 local terms energy: -133.061058 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -375.857053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.857053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.917416 (E_RNA) where: Base-Base interactions energy: -254.946 where: short stacking energy: -124.497 Base-Backbone interact. energy: -0.004 local terms energy: -120.966815 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -372.096335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.096335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.209911 (E_RNA) where: Base-Base interactions energy: -249.344 where: short stacking energy: -120.334 Base-Backbone interact. energy: 0.346 local terms energy: -123.211833 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -357.891541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.891541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.024755 (E_RNA) where: Base-Base interactions energy: -240.563 where: short stacking energy: -114.588 Base-Backbone interact. energy: -0.499 local terms energy: -116.963227 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -30.153 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: 461 Temperature: 1.150000 Total energy: -323.750462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.750462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.789107 (E_RNA) where: Base-Base interactions energy: -221.434 where: short stacking energy: -106.828 Base-Backbone interact. energy: -0.697 local terms energy: -101.658201 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -27.167 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -340.857048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.857048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.010478 (E_RNA) where: Base-Base interactions energy: -232.455 where: short stacking energy: -103.910 Base-Backbone interact. energy: 0.618 local terms energy: -109.174321 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -25.227 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: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -290.501989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.501989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.559992 (E_RNA) where: Base-Base interactions energy: -173.195 where: short stacking energy: -81.557 Base-Backbone interact. energy: -0.323 local terms energy: -117.042174 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -289.864901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.864901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.928657 (E_RNA) where: Base-Base interactions energy: -180.810 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.359 local terms energy: -108.759230 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -22.312 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: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -266.520523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.520523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.884168 (E_RNA) where: Base-Base interactions energy: -167.144 where: short stacking energy: -78.360 Base-Backbone interact. energy: -0.322 local terms energy: -99.417901 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -19.778 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: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -405.627506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.627506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.685746 (E_RNA) where: Base-Base interactions energy: -266.258 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.104 local terms energy: -139.324255 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.296 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -394.156988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.156988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.185871 (E_RNA) where: Base-Base interactions energy: -256.121 where: short stacking energy: -117.155 Base-Backbone interact. energy: -1.737 local terms energy: -136.328125 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -390.991964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.991964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.277361 (E_RNA) where: Base-Base interactions energy: -272.060 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.208 local terms energy: -119.008960 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -342.860368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.860368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.084778 (E_RNA) where: Base-Base interactions energy: -220.057 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.002 local terms energy: -123.026146 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -350.714566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.714566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.840240 (E_RNA) where: Base-Base interactions energy: -230.424 where: short stacking energy: -119.880 Base-Backbone interact. energy: -0.060 local terms energy: -120.355723 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -326.193195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.193195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.220762 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -104.894 Base-Backbone interact. energy: -1.168 local terms energy: -103.816642 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -28.828 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: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -356.533854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.533854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.702778 (E_RNA) where: Base-Base interactions energy: -233.778 where: short stacking energy: -115.736 Base-Backbone interact. energy: -0.084 local terms energy: -122.840314 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -303.938954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.938954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.954817 (E_RNA) where: Base-Base interactions energy: -190.618 where: short stacking energy: -108.299 Base-Backbone interact. energy: 0.688 local terms energy: -114.025495 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -258.188666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.188666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.574898 (E_RNA) where: Base-Base interactions energy: -159.376 where: short stacking energy: -77.128 Base-Backbone interact. energy: -0.249 local terms energy: -98.950504 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -296.109262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.109262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.553047 (E_RNA) where: Base-Base interactions energy: -199.348 where: short stacking energy: -84.500 Base-Backbone interact. energy: 0.490 local terms energy: -97.694784 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -411.906201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.906201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.968729 (E_RNA) where: Base-Base interactions energy: -268.940 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.186 local terms energy: -142.842450 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -41.516 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: 463 Temperature: 0.950000 Total energy: -403.398396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.398396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.398999 (E_RNA) where: Base-Base interactions energy: -269.308 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.010 local terms energy: -134.080566 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -384.102146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.102146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.239052 (E_RNA) where: Base-Base interactions energy: -255.758 where: short stacking energy: -126.643 Base-Backbone interact. energy: 0.121 local terms energy: -128.601754 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -373.667716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.667716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.667716 (E_RNA) where: Base-Base interactions energy: -255.602 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.238 local terms energy: -117.827711 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -352.871805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.871805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.937142 (E_RNA) where: Base-Base interactions energy: -246.939 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.175 local terms energy: -105.822830 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -27.628 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: 463 Temperature: 1.150000 Total energy: -336.353289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.353289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.365963 (E_RNA) where: Base-Base interactions energy: -216.203 where: short stacking energy: -110.937 Base-Backbone interact. energy: -0.338 local terms energy: -119.824195 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -29.462 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: 463 Temperature: 1.200000 Total energy: -309.074822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.074822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.287501 (E_RNA) where: Base-Base interactions energy: -205.495 where: short stacking energy: -93.287 Base-Backbone interact. energy: -0.980 local terms energy: -102.812990 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -23.228 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -307.676646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.676646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.797822 (E_RNA) where: Base-Base interactions energy: -215.682 where: short stacking energy: -105.957 Base-Backbone interact. energy: -0.095 local terms energy: -92.021224 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -23.466 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: 463 Temperature: 1.300000 Total energy: -275.134401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.134401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.258758 (E_RNA) where: Base-Base interactions energy: -184.963 where: short stacking energy: -97.155 Base-Backbone interact. energy: -0.398 local terms energy: -89.898029 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -20.638 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -312.698703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.698703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.062369 (E_RNA) where: Base-Base interactions energy: -199.495 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.110 local terms energy: -113.457718 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -27.273 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: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -417.340421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.340421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.406988 (E_RNA) where: Base-Base interactions energy: -276.980 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.530 local terms energy: -139.896373 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -396.646189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.646189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.685331 (E_RNA) where: Base-Base interactions energy: -267.230 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.837 local terms energy: -128.618924 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -36.483 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: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -391.926959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.926959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.125801 (E_RNA) where: Base-Base interactions energy: -265.498 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.134 local terms energy: -126.493886 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -381.299497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.299497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.610547 (E_RNA) where: Base-Base interactions energy: -249.720 where: short stacking energy: -121.114 Base-Backbone interact. energy: -0.819 local terms energy: -131.071926 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -339.604135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.604135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.992526 (E_RNA) where: Base-Base interactions energy: -225.291 where: short stacking energy: -101.055 Base-Backbone interact. energy: -0.801 local terms energy: -113.900240 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -363.901926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.901926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.008200 (E_RNA) where: Base-Base interactions energy: -249.210 where: short stacking energy: -108.528 Base-Backbone interact. energy: -0.886 local terms energy: -113.912257 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -325.955244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.955244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.041524 (E_RNA) where: Base-Base interactions energy: -211.593 where: short stacking energy: -102.343 Base-Backbone interact. energy: -0.786 local terms energy: -113.663266 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -29.444 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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -317.549083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.549083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.602153 (E_RNA) where: Base-Base interactions energy: -215.176 where: short stacking energy: -100.502 Base-Backbone interact. energy: -0.331 local terms energy: -102.094949 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -31.641 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: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -308.795762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.795762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.823730 (E_RNA) where: Base-Base interactions energy: -208.681 where: short stacking energy: -103.581 Base-Backbone interact. energy: -0.669 local terms energy: -99.473904 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -28.959 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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -285.112957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.112957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.240417 (E_RNA) where: Base-Base interactions energy: -183.247 where: short stacking energy: -93.724 Base-Backbone interact. energy: -0.299 local terms energy: -101.694682 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -24.873 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -412.491030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.491030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.665016 (E_RNA) where: Base-Base interactions energy: -279.589 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.887 local terms energy: -132.189300 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -400.553723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.553723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.648743 (E_RNA) where: Base-Base interactions energy: -275.375 where: short stacking energy: -125.324 Base-Backbone interact. energy: -0.659 local terms energy: -124.615180 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -399.425617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.425617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.519844 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -127.649 Base-Backbone interact. energy: -1.362 local terms energy: -132.761863 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -37.945 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -373.292838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.292838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.622366 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -114.647 Base-Backbone interact. energy: -0.013 local terms energy: -117.306495 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -341.300565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.300565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.409902 (E_RNA) where: Base-Base interactions energy: -227.257 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.684 local terms energy: -113.469526 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -27.766 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: 465 Temperature: 1.150000 Total energy: -362.671256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.671256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.781171 (E_RNA) where: Base-Base interactions energy: -237.955 where: short stacking energy: -113.903 Base-Backbone interact. energy: -0.012 local terms energy: -124.813916 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -34.676 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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -315.406543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.406543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.506572 (E_RNA) where: Base-Base interactions energy: -209.700 where: short stacking energy: -102.767 Base-Backbone interact. energy: -0.671 local terms energy: -105.135972 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -26.351 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: 465 Temperature: 1.250000 Total energy: -303.018299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.018299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.163411 (E_RNA) where: Base-Base interactions energy: -191.336 where: short stacking energy: -88.940 Base-Backbone interact. energy: -0.404 local terms energy: -111.422816 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -297.277355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.277355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.281713 (E_RNA) where: Base-Base interactions energy: -208.370 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.753 local terms energy: -88.158725 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -21.975 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: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -265.512015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.512015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.659064 (E_RNA) where: Base-Base interactions energy: -176.327 where: short stacking energy: -78.396 Base-Backbone interact. energy: -1.399 local terms energy: -87.932513 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -14.936 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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -412.630226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.630226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.678732 (E_RNA) where: Base-Base interactions energy: -275.429 where: short stacking energy: -128.702 Base-Backbone interact. energy: -0.151 local terms energy: -137.098518 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -411.604005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.604005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.613016 (E_RNA) where: Base-Base interactions energy: -273.680 where: short stacking energy: -140.153 Base-Backbone interact. energy: -0.027 local terms energy: -137.906681 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -40.179 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -397.814642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.814642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.913161 (E_RNA) where: Base-Base interactions energy: -265.769 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.243 local terms energy: -131.901079 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -371.259946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.259946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.312931 (E_RNA) where: Base-Base interactions energy: -250.895 where: short stacking energy: -123.785 Base-Backbone interact. energy: -0.102 local terms energy: -120.315518 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -36.756 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: 466 Temperature: 1.100000 Total energy: -368.085766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.085766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.089652 (E_RNA) where: Base-Base interactions energy: -255.279 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.489 local terms energy: -112.322524 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -34.608 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: 466 Temperature: 1.150000 Total energy: -345.159073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.159073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.260523 (E_RNA) where: Base-Base interactions energy: -241.188 where: short stacking energy: -117.885 Base-Backbone interact. energy: 0.204 local terms energy: -104.276494 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -29.586 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -319.482909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.482909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.550477 (E_RNA) where: Base-Base interactions energy: -206.987 where: short stacking energy: -88.321 Base-Backbone interact. energy: -0.464 local terms energy: -112.099792 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -25.138 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -319.545696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.545696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.611174 (E_RNA) where: Base-Base interactions energy: -207.514 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.219 local terms energy: -111.877998 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -25.331 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: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -264.945316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.945316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.142598 (E_RNA) where: Base-Base interactions energy: -162.316 where: short stacking energy: -83.277 Base-Backbone interact. energy: -0.713 local terms energy: -102.113359 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -250.689711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.689711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.750714 (E_RNA) where: Base-Base interactions energy: -167.446 where: short stacking energy: -80.618 Base-Backbone interact. energy: -0.612 local terms energy: -82.693404 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -412.054821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.054821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.071808 (E_RNA) where: Base-Base interactions energy: -280.943 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.191 local terms energy: -130.937348 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -396.887483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.887483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.892311 (E_RNA) where: Base-Base interactions energy: -265.035 where: short stacking energy: -128.238 Base-Backbone interact. energy: -0.349 local terms energy: -131.507537 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -394.556796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.556796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.561834 (E_RNA) where: Base-Base interactions energy: -268.150 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.744 local terms energy: -125.668223 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -38.220 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: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -381.181737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.181737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.211755 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.255 local terms energy: -125.131672 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -370.068867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.068867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.130692 (E_RNA) where: Base-Base interactions energy: -249.684 where: short stacking energy: -114.677 Base-Backbone interact. energy: -0.207 local terms energy: -120.239564 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -361.193276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.193276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.313152 (E_RNA) where: Base-Base interactions energy: -250.019 where: short stacking energy: -114.338 Base-Backbone interact. energy: -0.355 local terms energy: -110.939800 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -320.480904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.480904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.731453 (E_RNA) where: Base-Base interactions energy: -206.921 where: short stacking energy: -100.634 Base-Backbone interact. energy: -0.672 local terms energy: -113.138190 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -25.443 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: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -297.402673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.402673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.418717 (E_RNA) where: Base-Base interactions energy: -197.891 where: short stacking energy: -90.619 Base-Backbone interact. energy: -0.408 local terms energy: -99.119671 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -21.302 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -291.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.189017 (E_RNA) where: Base-Base interactions energy: -195.128 where: short stacking energy: -98.275 Base-Backbone interact. energy: -0.189 local terms energy: -95.872139 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -247.583338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.583338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.170827 (E_RNA) where: Base-Base interactions energy: -169.446 where: short stacking energy: -75.495 Base-Backbone interact. energy: 0.224 local terms energy: -78.949341 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -406.585742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.585742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.585742 (E_RNA) where: Base-Base interactions energy: -270.725 where: short stacking energy: -137.800 Base-Backbone interact. energy: -0.206 local terms energy: -135.654766 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -406.458446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.458446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.501055 (E_RNA) where: Base-Base interactions energy: -272.547 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.005 local terms energy: -133.949712 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -37.319 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: 468 Temperature: 1.000000 Total energy: -398.295848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.295848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.367858 (E_RNA) where: Base-Base interactions energy: -273.848 where: short stacking energy: -124.114 Base-Backbone interact. energy: -0.326 local terms energy: -124.193224 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -33.512 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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -384.663827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.663827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.663827 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.859 local terms energy: -122.762516 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.100000 Total energy: -349.333735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.333735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.374610 (E_RNA) where: Base-Base interactions energy: -236.747 where: short stacking energy: -108.568 Base-Backbone interact. energy: -0.643 local terms energy: -111.985012 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -28.770 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -321.901325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.126904 (E_RNA) where: Base-Base interactions energy: -214.079 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.790 local terms energy: -107.257841 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -27.423 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: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -316.295551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.295551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.411327 (E_RNA) where: Base-Base interactions energy: -211.381 where: short stacking energy: -106.575 Base-Backbone interact. energy: -0.089 local terms energy: -104.942065 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -26.313 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: 468 Temperature: 1.250000 Total energy: -258.138890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.138890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.459447 (E_RNA) where: Base-Base interactions energy: -172.390 where: short stacking energy: -84.521 Base-Backbone interact. energy: 1.174 local terms energy: -87.242805 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -270.442568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.442568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.300030 (E_RNA) where: Base-Base interactions energy: -167.359 where: short stacking energy: -80.195 Base-Backbone interact. energy: -0.544 local terms energy: -103.397290 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -282.955348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.955348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.329109 (E_RNA) where: Base-Base interactions energy: -182.543 where: short stacking energy: -74.120 Base-Backbone interact. energy: -0.504 local terms energy: -100.281849 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -406.692118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.692118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.885868 (E_RNA) where: Base-Base interactions energy: -280.067 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.059 local terms energy: -126.760664 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -396.217938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.217938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.217938 (E_RNA) where: Base-Base interactions energy: -272.710 where: short stacking energy: -127.704 Base-Backbone interact. energy: -0.232 local terms energy: -123.276413 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: -0.000 (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: 469 Temperature: 1.000000 Total energy: -381.317805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.317805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.336378 (E_RNA) where: Base-Base interactions energy: -261.611 where: short stacking energy: -124.817 Base-Backbone interact. energy: -1.976 local terms energy: -117.749845 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -34.103 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: 469 Temperature: 1.050000 Total energy: -338.075896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.075896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.084619 (E_RNA) where: Base-Base interactions energy: -218.547 where: short stacking energy: -103.148 Base-Backbone interact. energy: -0.116 local terms energy: -119.421955 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -357.008011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.008011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.123165 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.282 local terms energy: -124.476418 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -321.049908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.049908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.229075 (E_RNA) where: Base-Base interactions energy: -207.009 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.270 local terms energy: -113.949644 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -311.522767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.522767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.605525 (E_RNA) where: Base-Base interactions energy: -208.041 where: short stacking energy: -100.231 Base-Backbone interact. energy: -0.601 local terms energy: -102.963073 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -323.655601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.655601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.843586 (E_RNA) where: Base-Base interactions energy: -216.503 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.330 local terms energy: -107.010680 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -254.227337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.227337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.608720 (E_RNA) where: Base-Base interactions energy: -163.159 where: short stacking energy: -78.071 Base-Backbone interact. energy: 1.130 local terms energy: -92.579970 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -17.317 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -291.857198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.857198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.974300 (E_RNA) where: Base-Base interactions energy: -188.332 where: short stacking energy: -98.312 Base-Backbone interact. energy: -0.835 local terms energy: -102.807081 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -28.506 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: 470 Temperature: 0.900000 Total energy: -409.286322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.286322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.372419 (E_RNA) where: Base-Base interactions energy: -277.330 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.023 local terms energy: -132.019547 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -37.781 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: 470 Temperature: 0.950000 Total energy: -382.942768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.942768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.942768 (E_RNA) where: Base-Base interactions energy: -261.879 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.730 local terms energy: -120.333893 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -363.331029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.331029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.429056 (E_RNA) where: Base-Base interactions energy: -246.564 where: short stacking energy: -125.036 Base-Backbone interact. energy: -1.258 local terms energy: -115.606748 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -34.644 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -372.082360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.082360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.436227 (E_RNA) where: Base-Base interactions energy: -256.361 where: short stacking energy: -129.747 Base-Backbone interact. energy: -0.123 local terms energy: -115.951912 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -367.521400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.521400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.521400 (E_RNA) where: Base-Base interactions energy: -248.008 where: short stacking energy: -115.652 Base-Backbone interact. energy: -0.040 local terms energy: -119.473814 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 1.150000 Total energy: -325.214248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.214248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.280378 (E_RNA) where: Base-Base interactions energy: -221.854 where: short stacking energy: -106.914 Base-Backbone interact. energy: -0.658 local terms energy: -102.768420 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -24.775 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: 470 Temperature: 1.200000 Total energy: -316.726158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.726158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.744979 (E_RNA) where: Base-Base interactions energy: -212.872 where: short stacking energy: -84.763 Base-Backbone interact. energy: -0.136 local terms energy: -103.736921 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -317.870492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.870492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.903888 (E_RNA) where: Base-Base interactions energy: -217.162 where: short stacking energy: -101.452 Base-Backbone interact. energy: -2.371 local terms energy: -98.371017 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -21.863 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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -309.709197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.709197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.746170 (E_RNA) where: Base-Base interactions energy: -188.337 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.389 local terms energy: -121.019553 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -273.513829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.513829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.824217 (E_RNA) where: Base-Base interactions energy: -176.800 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.229 local terms energy: -96.795750 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -402.607398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.607398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.619907 (E_RNA) where: Base-Base interactions energy: -278.803 where: short stacking energy: -135.101 Base-Backbone interact. energy: 0.089 local terms energy: -123.906167 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -33.385 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: 471 Temperature: 0.950000 Total energy: -400.224115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.224115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.260267 (E_RNA) where: Base-Base interactions energy: -273.981 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.578 local terms energy: -125.701303 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -385.067505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.067505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.155996 (E_RNA) where: Base-Base interactions energy: -253.719 where: short stacking energy: -125.313 Base-Backbone interact. energy: -0.000 local terms energy: -131.436520 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -38.674 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: 471 Temperature: 1.050000 Total energy: -364.437731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.437731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.568999 (E_RNA) where: Base-Base interactions energy: -241.160 where: short stacking energy: -129.792 Base-Backbone interact. energy: -0.228 local terms energy: -123.180447 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -364.923066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.923066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.966759 (E_RNA) where: Base-Base interactions energy: -250.953 where: short stacking energy: -117.643 Base-Backbone interact. energy: -0.011 local terms energy: -114.003168 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -320.922688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.922688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.339460 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.058 local terms energy: -119.349792 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -293.711243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.711243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.731904 (E_RNA) where: Base-Base interactions energy: -203.193 where: short stacking energy: -91.458 Base-Backbone interact. energy: -0.227 local terms energy: -90.312256 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -18.722 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: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -320.476790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.476790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.541674 (E_RNA) where: Base-Base interactions energy: -214.050 where: short stacking energy: -97.099 Base-Backbone interact. energy: -0.444 local terms energy: -106.047674 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -26.515 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -291.498090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.498090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.726982 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -89.420 Base-Backbone interact. energy: -0.614 local terms energy: -98.139902 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -249.383006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.383006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.854253 (E_RNA) where: Base-Base interactions energy: -163.287 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.137 local terms energy: -86.430585 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -406.297175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.297175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.392519 (E_RNA) where: Base-Base interactions energy: -273.584 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.001 local terms energy: -132.807857 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -391.907452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.907452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.922107 (E_RNA) where: Base-Base interactions energy: -258.392 where: short stacking energy: -127.232 Base-Backbone interact. energy: -0.501 local terms energy: -133.029127 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -35.457 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: 472 Temperature: 1.000000 Total energy: -387.616259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.616259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.630778 (E_RNA) where: Base-Base interactions energy: -262.758 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.322 local terms energy: -124.550383 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -36.851 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: 472 Temperature: 1.050000 Total energy: -383.199517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.199517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.347978 (E_RNA) where: Base-Base interactions energy: -254.278 where: short stacking energy: -117.900 Base-Backbone interact. energy: -1.018 local terms energy: -128.052164 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -36.018 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: 472 Temperature: 1.100000 Total energy: -369.425316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.425316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.442685 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.333 local terms energy: -117.692840 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -33.384 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: 472 Temperature: 1.150000 Total energy: -299.871752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.871752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.152042 (E_RNA) where: Base-Base interactions energy: -193.622 where: short stacking energy: -99.705 Base-Backbone interact. energy: -0.004 local terms energy: -106.525733 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -25.739 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: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -293.977535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.977535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.193893 (E_RNA) where: Base-Base interactions energy: -185.128 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.840 local terms energy: -108.225225 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -304.760466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.760466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.800308 (E_RNA) where: Base-Base interactions energy: -203.374 where: short stacking energy: -98.382 Base-Backbone interact. energy: -0.016 local terms energy: -101.410349 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -25.594 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: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -277.090237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.090237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.471724 (E_RNA) where: Base-Base interactions energy: -173.348 where: short stacking energy: -74.111 Base-Backbone interact. energy: -0.908 local terms energy: -103.216023 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -18.878 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: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -279.076021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.076021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.139672 (E_RNA) where: Base-Base interactions energy: -182.944 where: short stacking energy: -91.692 Base-Backbone interact. energy: -0.591 local terms energy: -95.604955 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -409.585839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.585839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.601167 (E_RNA) where: Base-Base interactions energy: -272.018 where: short stacking energy: -129.003 Base-Backbone interact. energy: -0.052 local terms energy: -137.531411 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -38.057 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: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -403.115597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.115597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.154026 (E_RNA) where: Base-Base interactions energy: -272.030 where: short stacking energy: -133.294 Base-Backbone interact. energy: -0.654 local terms energy: -130.469578 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -382.677679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.677679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.678155 (E_RNA) where: Base-Base interactions energy: -258.022 where: short stacking energy: -121.824 Base-Backbone interact. energy: 0.239 local terms energy: -124.895935 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -368.393532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.393532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.563894 (E_RNA) where: Base-Base interactions energy: -247.479 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.013 local terms energy: -121.072177 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -359.366810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.366810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.396955 (E_RNA) where: Base-Base interactions energy: -240.311 where: short stacking energy: -110.745 Base-Backbone interact. energy: -0.208 local terms energy: -118.877169 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -343.508348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.508348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.647504 (E_RNA) where: Base-Base interactions energy: -225.776 where: short stacking energy: -106.063 Base-Backbone interact. energy: -1.329 local terms energy: -116.541876 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -299.690418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.690418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.784931 (E_RNA) where: Base-Base interactions energy: -190.174 where: short stacking energy: -90.632 Base-Backbone interact. energy: -0.554 local terms energy: -109.056905 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -23.260 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -312.070138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.070138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.223670 (E_RNA) where: Base-Base interactions energy: -203.107 where: short stacking energy: -101.255 Base-Backbone interact. energy: -0.613 local terms energy: -108.503989 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -22.762 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: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -273.527775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.527775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.548105 (E_RNA) where: Base-Base interactions energy: -187.998 where: short stacking energy: -78.597 Base-Backbone interact. energy: -0.568 local terms energy: -84.981531 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -19.853 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: 473 Temperature: 1.350000 Total energy: -292.382492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.382492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.439830 (E_RNA) where: Base-Base interactions energy: -188.705 where: short stacking energy: -83.329 Base-Backbone interact. energy: -1.653 local terms energy: -102.082316 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -21.898 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: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -402.927475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.927475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.099600 (E_RNA) where: Base-Base interactions energy: -270.498 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.217 local terms energy: -132.384358 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -402.029951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.029951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.080004 (E_RNA) where: Base-Base interactions energy: -272.779 where: short stacking energy: -124.247 Base-Backbone interact. energy: -1.079 local terms energy: -128.222852 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -40.054 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -375.575484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.575484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.644053 (E_RNA) where: Base-Base interactions energy: -256.048 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.262 local terms energy: -119.334792 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -28.875 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: 474 Temperature: 1.050000 Total energy: -356.929244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.929244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.113370 (E_RNA) where: Base-Base interactions energy: -241.760 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.188 local terms energy: -115.165554 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -350.850135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.850135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.940478 (E_RNA) where: Base-Base interactions energy: -238.796 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.978 local terms energy: -111.167012 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -33.378 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: 474 Temperature: 1.150000 Total energy: -361.690034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.690034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.722524 (E_RNA) where: Base-Base interactions energy: -246.903 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.047 local terms energy: -114.772922 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -333.660086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.660086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.808560 (E_RNA) where: Base-Base interactions energy: -234.008 where: short stacking energy: -110.574 Base-Backbone interact. energy: 1.821 local terms energy: -101.621506 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -28.595 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: 474 Temperature: 1.250000 Total energy: -287.466549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.466549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.634577 (E_RNA) where: Base-Base interactions energy: -195.586 where: short stacking energy: -87.654 Base-Backbone interact. energy: -1.587 local terms energy: -90.461901 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -280.297076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.297076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.352073 (E_RNA) where: Base-Base interactions energy: -173.572 where: short stacking energy: -91.021 Base-Backbone interact. energy: -0.174 local terms energy: -106.606161 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -263.609308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.609308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.821501 (E_RNA) where: Base-Base interactions energy: -178.538 where: short stacking energy: -82.213 Base-Backbone interact. energy: 0.276 local terms energy: -85.559399 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -17.016 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: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -411.978290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.978290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.023290 (E_RNA) where: Base-Base interactions energy: -282.539 where: short stacking energy: -129.879 Base-Backbone interact. energy: -0.035 local terms energy: -129.449652 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -400.974636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.974636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.028018 (E_RNA) where: Base-Base interactions energy: -266.335 where: short stacking energy: -125.976 Base-Backbone interact. energy: -0.594 local terms energy: -134.099514 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -35.826 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: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -368.163066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.163066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.170875 (E_RNA) where: Base-Base interactions energy: -255.339 where: short stacking energy: -117.012 Base-Backbone interact. energy: -1.729 local terms energy: -111.102217 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -372.198673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.319673 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.171 local terms energy: -128.951885 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -368.330199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.330199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.674326 (E_RNA) where: Base-Base interactions energy: -245.723 where: short stacking energy: -121.117 Base-Backbone interact. energy: -1.061 local terms energy: -121.890785 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -343.940712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.940712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.014593 (E_RNA) where: Base-Base interactions energy: -231.134 where: short stacking energy: -120.727 Base-Backbone interact. energy: -0.079 local terms energy: -112.801310 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -26.030 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: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -316.097382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.097382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.212639 (E_RNA) where: Base-Base interactions energy: -216.217 where: short stacking energy: -101.473 Base-Backbone interact. energy: -0.175 local terms energy: -99.820775 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -291.607006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.607006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.843908 (E_RNA) where: Base-Base interactions energy: -178.398 where: short stacking energy: -91.563 Base-Backbone interact. energy: -0.180 local terms energy: -113.265890 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -21.798 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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -287.532402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.532402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.582102 (E_RNA) where: Base-Base interactions energy: -175.067 where: short stacking energy: -76.422 Base-Backbone interact. energy: -1.906 local terms energy: -110.609674 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -18.761 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: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -261.877557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.877557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.222390 (E_RNA) where: Base-Base interactions energy: -170.505 where: short stacking energy: -77.437 Base-Backbone interact. energy: -0.053 local terms energy: -91.664668 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -404.695791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.695791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.695791 (E_RNA) where: Base-Base interactions energy: -273.511 where: short stacking energy: -128.466 Base-Backbone interact. energy: -0.176 local terms energy: -131.009598 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 0.950000 Total energy: -401.726007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.726007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.732480 (E_RNA) where: Base-Base interactions energy: -279.151 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.128 local terms energy: -122.453620 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -36.750 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: 476 Temperature: 1.000000 Total energy: -376.443778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.443778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.618506 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.600 local terms energy: -131.371703 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -358.195328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.195328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.231419 (E_RNA) where: Base-Base interactions energy: -247.334 where: short stacking energy: -112.913 Base-Backbone interact. energy: -0.888 local terms energy: -110.009627 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -392.860820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.860820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.871602 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -128.528 Base-Backbone interact. energy: 0.081 local terms energy: -131.345095 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -37.090 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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -338.818048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.818048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.081585 (E_RNA) where: Base-Base interactions energy: -221.591 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.940 local terms energy: -116.549706 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -316.079208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.079208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.224272 (E_RNA) where: Base-Base interactions energy: -212.904 where: short stacking energy: -101.024 Base-Backbone interact. energy: -0.062 local terms energy: -103.258311 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -24.235 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: 476 Temperature: 1.250000 Total energy: -274.421218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.421218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.065640 (E_RNA) where: Base-Base interactions energy: -174.679 where: short stacking energy: -82.612 Base-Backbone interact. energy: -0.322 local terms energy: -100.064294 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -273.892844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.892844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.080364 (E_RNA) where: Base-Base interactions energy: -177.165 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.361 local terms energy: -96.554025 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -22.653 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: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -259.448541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.448541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.011616 (E_RNA) where: Base-Base interactions energy: -165.040 where: short stacking energy: -82.525 Base-Backbone interact. energy: 0.909 local terms energy: -95.879924 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -412.586332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.586332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.600454 (E_RNA) where: Base-Base interactions energy: -284.536 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.383 local terms energy: -127.680856 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -402.810476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.810476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.910763 (E_RNA) where: Base-Base interactions energy: -270.273 where: short stacking energy: -135.041 Base-Backbone interact. energy: -0.897 local terms energy: -131.741022 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -385.754316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.754316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.754316 (E_RNA) where: Base-Base interactions energy: -254.882 where: short stacking energy: -119.835 Base-Backbone interact. energy: -0.269 local terms energy: -130.603731 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 1.050000 Total energy: -389.273540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.273540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.440212 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -129.782 Base-Backbone interact. energy: -0.423 local terms energy: -128.455520 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -38.646 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -352.103927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.103927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.139165 (E_RNA) where: Base-Base interactions energy: -236.575 where: short stacking energy: -117.458 Base-Backbone interact. energy: -1.254 local terms energy: -114.310298 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -335.086048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.086048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.349790 (E_RNA) where: Base-Base interactions energy: -217.936 where: short stacking energy: -111.159 Base-Backbone interact. energy: 0.327 local terms energy: -117.741352 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -326.436757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.436757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.573580 (E_RNA) where: Base-Base interactions energy: -220.299 where: short stacking energy: -98.038 Base-Backbone interact. energy: -0.298 local terms energy: -105.976653 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -317.262304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.262304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.618747 (E_RNA) where: Base-Base interactions energy: -201.416 where: short stacking energy: -89.900 Base-Backbone interact. energy: -0.140 local terms energy: -116.062804 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -247.882677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.882677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.026551 (E_RNA) where: Base-Base interactions energy: -164.716 where: short stacking energy: -80.835 Base-Backbone interact. energy: -0.363 local terms energy: -82.947847 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -269.851422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.851422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.927397 (E_RNA) where: Base-Base interactions energy: -187.522 where: short stacking energy: -85.670 Base-Backbone interact. energy: -0.069 local terms energy: -82.336930 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -18.191 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: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -404.874184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.874184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.910309 (E_RNA) where: Base-Base interactions energy: -268.305 where: short stacking energy: -129.824 Base-Backbone interact. energy: -1.222 local terms energy: -135.383496 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -38.859 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: 478 Temperature: 0.950000 Total energy: -403.703656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.880563 (E_RNA) where: Base-Base interactions energy: -272.496 where: short stacking energy: -133.078 Base-Backbone interact. energy: -0.521 local terms energy: -130.863532 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -38.894 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -389.656303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.656303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.771496 (E_RNA) where: Base-Base interactions energy: -267.852 where: short stacking energy: -125.113 Base-Backbone interact. energy: -0.061 local terms energy: -121.858845 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -382.756790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.756790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.912398 (E_RNA) where: Base-Base interactions energy: -255.416 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.045 local terms energy: -127.451390 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -33.975 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: 478 Temperature: 1.100000 Total energy: -364.617442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.617442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.667013 (E_RNA) where: Base-Base interactions energy: -257.509 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.379 local terms energy: -106.778891 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -35.142 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: 478 Temperature: 1.150000 Total energy: -347.338965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.338965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.552494 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -116.744 Base-Backbone interact. energy: -0.705 local terms energy: -112.625332 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -329.850339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.850339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.060765 (E_RNA) where: Base-Base interactions energy: -214.250 where: short stacking energy: -104.288 Base-Backbone interact. energy: -0.108 local terms energy: -115.703181 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -306.414506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.414506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.488528 (E_RNA) where: Base-Base interactions energy: -209.021 where: short stacking energy: -93.403 Base-Backbone interact. energy: -1.121 local terms energy: -96.346892 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -25.275 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -334.167540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.167540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.466867 (E_RNA) where: Base-Base interactions energy: -226.311 where: short stacking energy: -110.573 Base-Backbone interact. energy: -0.234 local terms energy: -107.921394 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -287.460250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.460250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655240 (E_RNA) where: Base-Base interactions energy: -191.257 where: short stacking energy: -98.584 Base-Backbone interact. energy: -0.162 local terms energy: -96.235723 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -403.422760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.422760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.452854 (E_RNA) where: Base-Base interactions energy: -275.545 where: short stacking energy: -130.691 Base-Backbone interact. energy: -0.004 local terms energy: -127.904037 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -37.333 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: 479 Temperature: 0.950000 Total energy: -392.415113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.415113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.427515 (E_RNA) where: Base-Base interactions energy: -266.335 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.040 local terms energy: -126.052003 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -393.855070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.855070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.865755 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.168 local terms energy: -132.985161 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -382.650813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.650813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.736338 (E_RNA) where: Base-Base interactions energy: -257.675 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.001 local terms energy: -125.060114 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -381.211399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.211399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.214698 (E_RNA) where: Base-Base interactions energy: -262.688 where: short stacking energy: -120.921 Base-Backbone interact. energy: -0.124 local terms energy: -118.402800 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -32.983 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: 479 Temperature: 1.150000 Total energy: -340.235560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.235560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.328927 (E_RNA) where: Base-Base interactions energy: -234.506 where: short stacking energy: -119.255 Base-Backbone interact. energy: -0.348 local terms energy: -105.474475 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -30.662 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: 479 Temperature: 1.200000 Total energy: -333.158269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.158269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.249682 (E_RNA) where: Base-Base interactions energy: -222.154 where: short stacking energy: -99.450 Base-Backbone interact. energy: -0.213 local terms energy: -110.882514 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -26.985 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: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -323.371094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.371094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.538623 (E_RNA) where: Base-Base interactions energy: -207.484 where: short stacking energy: -104.090 Base-Backbone interact. energy: -1.225 local terms energy: -114.829228 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -312.898392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.898392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.136889 (E_RNA) where: Base-Base interactions energy: -209.944 where: short stacking energy: -100.160 Base-Backbone interact. energy: -0.846 local terms energy: -102.346444 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -264.552528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.552528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.682820 (E_RNA) where: Base-Base interactions energy: -180.881 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.771 local terms energy: -83.030848 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -404.186276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.186276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.349142 (E_RNA) where: Base-Base interactions energy: -267.342 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.000 local terms energy: -137.007368 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -39.752 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -391.160279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.160279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.160279 (E_RNA) where: Base-Base interactions energy: -263.831 where: short stacking energy: -117.582 Base-Backbone interact. energy: -0.093 local terms energy: -127.236614 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (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: 480 Temperature: 1.000000 Total energy: -384.282282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.282282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.376368 (E_RNA) where: Base-Base interactions energy: -253.165 where: short stacking energy: -126.163 Base-Backbone interact. energy: -0.123 local terms energy: -131.088665 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -39.238 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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -384.916977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.916977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.282231 (E_RNA) where: Base-Base interactions energy: -255.334 where: short stacking energy: -114.200 Base-Backbone interact. energy: -1.993 local terms energy: -127.955142 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -360.970314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.970314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.091339 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -117.741 Base-Backbone interact. energy: -0.834 local terms energy: -116.203933 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -35.044 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: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -342.822717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.822717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.879470 (E_RNA) where: Base-Base interactions energy: -235.923 where: short stacking energy: -113.339 Base-Backbone interact. energy: -1.053 local terms energy: -105.903355 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -32.771 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: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -314.518127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.518127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.620281 (E_RNA) where: Base-Base interactions energy: -210.227 where: short stacking energy: -101.907 Base-Backbone interact. energy: -0.511 local terms energy: -103.881678 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -298.089616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.089616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.115297 (E_RNA) where: Base-Base interactions energy: -203.117 where: short stacking energy: -91.033 Base-Backbone interact. energy: -0.019 local terms energy: -94.978787 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -24.875 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: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -265.896779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.896779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.067488 (E_RNA) where: Base-Base interactions energy: -168.078 where: short stacking energy: -83.803 Base-Backbone interact. energy: -0.142 local terms energy: -97.847679 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -314.501860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.501860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.869177 (E_RNA) where: Base-Base interactions energy: -216.099 where: short stacking energy: -108.329 Base-Backbone interact. energy: 0.029 local terms energy: -98.798690 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -31.819 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: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -407.592123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.592123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.660249 (E_RNA) where: Base-Base interactions energy: -277.041 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.752 local terms energy: -129.866611 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -405.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.511979 (E_RNA) where: Base-Base interactions energy: -272.151 where: short stacking energy: -130.301 Base-Backbone interact. energy: -1.869 local terms energy: -131.491939 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -38.174 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: 481 Temperature: 1.000000 Total energy: -367.273619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.273619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.334890 (E_RNA) where: Base-Base interactions energy: -246.286 where: short stacking energy: -123.097 Base-Backbone interact. energy: 1.015 local terms energy: -122.064183 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -30.065 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: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -387.193559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.193559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.209109 (E_RNA) where: Base-Base interactions energy: -258.133 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.921 local terms energy: -128.155266 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -36.887 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -353.121896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.121896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.163148 (E_RNA) where: Base-Base interactions energy: -231.783 where: short stacking energy: -98.122 Base-Backbone interact. energy: -1.525 local terms energy: -119.855006 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -33.526 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: 481 Temperature: 1.150000 Total energy: -327.952828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.952828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.066242 (E_RNA) where: Base-Base interactions energy: -214.274 where: short stacking energy: -99.971 Base-Backbone interact. energy: -0.712 local terms energy: -113.080333 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -27.963 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: 481 Temperature: 1.200000 Total energy: -314.378461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.378461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.389929 (E_RNA) where: Base-Base interactions energy: -212.915 where: short stacking energy: -101.364 Base-Backbone interact. energy: 0.100 local terms energy: -101.574982 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -27.068 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: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -282.288309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.288309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.439075 (E_RNA) where: Base-Base interactions energy: -186.463 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.548 local terms energy: -95.428123 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -278.484294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.484294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.488151 (E_RNA) where: Base-Base interactions energy: -175.754 where: short stacking energy: -79.416 Base-Backbone interact. energy: -0.324 local terms energy: -102.410437 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -20.123 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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -309.901952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.901952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.097382 (E_RNA) where: Base-Base interactions energy: -200.942 where: short stacking energy: -92.441 Base-Backbone interact. energy: -0.514 local terms energy: -108.640743 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -405.501901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.501901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.516826 (E_RNA) where: Base-Base interactions energy: -279.341 where: short stacking energy: -130.314 Base-Backbone interact. energy: -1.182 local terms energy: -124.993978 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -37.025 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: 482 Temperature: 0.950000 Total energy: -398.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.186424 (E_RNA) where: Base-Base interactions energy: -267.774 where: short stacking energy: -134.982 Base-Backbone interact. energy: -0.285 local terms energy: -130.126690 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -36.444 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: 482 Temperature: 1.000000 Total energy: -366.444502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.519936 (E_RNA) where: Base-Base interactions energy: -246.160 where: short stacking energy: -120.607 Base-Backbone interact. energy: 1.136 local terms energy: -121.496371 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -383.616128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.616128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.616128 (E_RNA) where: Base-Base interactions energy: -255.429 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.001 local terms energy: -128.185886 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -359.444714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.444714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.517791 (E_RNA) where: Base-Base interactions energy: -239.438 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.074 local terms energy: -120.006109 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -35.349 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: 482 Temperature: 1.150000 Total energy: -344.051586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.051586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.114717 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -102.408 Base-Backbone interact. energy: -0.233 local terms energy: -109.543136 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -267.696595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.696595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.042870 (E_RNA) where: Base-Base interactions energy: -168.638 where: short stacking energy: -85.317 Base-Backbone interact. energy: 0.756 local terms energy: -100.160786 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -324.075257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.075257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.089016 (E_RNA) where: Base-Base interactions energy: -206.968 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.597 local terms energy: -116.523943 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -31.514 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: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -294.215409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.215409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.431780 (E_RNA) where: Base-Base interactions energy: -188.420 where: short stacking energy: -84.768 Base-Backbone interact. energy: 1.448 local terms energy: -107.459359 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -270.791501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.791501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.870676 (E_RNA) where: Base-Base interactions energy: -172.804 where: short stacking energy: -80.720 Base-Backbone interact. energy: -0.290 local terms energy: -97.776680 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -18.118 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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -398.586844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.586844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.767208 (E_RNA) where: Base-Base interactions energy: -264.556 where: short stacking energy: -126.772 Base-Backbone interact. energy: -1.337 local terms energy: -132.874279 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -395.451882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.451882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.471829 (E_RNA) where: Base-Base interactions energy: -273.228 where: short stacking energy: -129.321 Base-Backbone interact. energy: -0.012 local terms energy: -122.232329 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -359.362013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.362013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.373597 (E_RNA) where: Base-Base interactions energy: -247.970 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.102 local terms energy: -111.301333 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -381.094778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.094778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.138629 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -125.767 Base-Backbone interact. energy: -1.044 local terms energy: -125.327139 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -38.687 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: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -336.167704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.167704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.247020 (E_RNA) where: Base-Base interactions energy: -233.453 where: short stacking energy: -108.625 Base-Backbone interact. energy: -1.590 local terms energy: -101.203837 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -24.115 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -331.396283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.598323 (E_RNA) where: Base-Base interactions energy: -226.194 where: short stacking energy: -93.675 Base-Backbone interact. energy: -0.381 local terms energy: -105.023073 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -311.422228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.422228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.584799 (E_RNA) where: Base-Base interactions energy: -202.483 where: short stacking energy: -98.097 Base-Backbone interact. energy: -0.021 local terms energy: -109.080193 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -314.197657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.197657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.277860 (E_RNA) where: Base-Base interactions energy: -211.663 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.406 local terms energy: -102.209256 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -286.777745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.777745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.883022 (E_RNA) where: Base-Base interactions energy: -190.700 where: short stacking energy: -83.014 Base-Backbone interact. energy: 0.056 local terms energy: -96.239212 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -18.472 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -258.348393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.348393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642286 (E_RNA) where: Base-Base interactions energy: -170.304 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.714 local terms energy: -87.623773 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -409.708115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.708115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.799859 (E_RNA) where: Base-Base interactions energy: -274.962 where: short stacking energy: -136.685 Base-Backbone interact. energy: -0.910 local terms energy: -133.928566 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -408.992954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.992954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.093533 (E_RNA) where: Base-Base interactions energy: -272.458 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.983 local terms energy: -135.652326 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -390.484367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.484367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.592994 (E_RNA) where: Base-Base interactions energy: -260.017 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.581 local terms energy: -129.995161 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -40.241 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -378.711291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.711291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.759208 (E_RNA) where: Base-Base interactions energy: -247.908 where: short stacking energy: -120.567 Base-Backbone interact. energy: -1.193 local terms energy: -129.658536 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -35.047 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: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -356.125507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.125507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.471950 (E_RNA) where: Base-Base interactions energy: -233.894 where: short stacking energy: -114.757 Base-Backbone interact. energy: -0.794 local terms energy: -121.783834 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -311.840937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.840937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.937671 (E_RNA) where: Base-Base interactions energy: -206.878 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.761 local terms energy: -104.299127 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -348.321914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.321914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.370949 (E_RNA) where: Base-Base interactions energy: -233.720 where: short stacking energy: -110.052 Base-Backbone interact. energy: -2.700 local terms energy: -111.951216 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -303.113674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.113674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.159486 (E_RNA) where: Base-Base interactions energy: -203.472 where: short stacking energy: -87.982 Base-Backbone interact. energy: -2.079 local terms energy: -97.608473 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -19.493 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -285.080390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.080390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.216873 (E_RNA) where: Base-Base interactions energy: -188.860 where: short stacking energy: -103.468 Base-Backbone interact. energy: -0.325 local terms energy: -96.032646 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -26.057 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: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -265.634483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.634483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.785384 (E_RNA) where: Base-Base interactions energy: -172.117 where: short stacking energy: -83.267 Base-Backbone interact. energy: 0.114 local terms energy: -93.782730 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -408.930789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.930789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.087555 (E_RNA) where: Base-Base interactions energy: -275.647 where: short stacking energy: -125.364 Base-Backbone interact. energy: -0.002 local terms energy: -133.437999 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -396.270802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.270802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.338493 (E_RNA) where: Base-Base interactions energy: -267.701 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.018 local terms energy: -128.620085 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -384.640965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.640965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.818756 (E_RNA) where: Base-Base interactions energy: -272.724 where: short stacking energy: -125.468 Base-Backbone interact. energy: -1.094 local terms energy: -111.000497 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -389.397463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.397463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.397463 (E_RNA) where: Base-Base interactions energy: -259.768 where: short stacking energy: -127.528 Base-Backbone interact. energy: -1.206 local terms energy: -128.423913 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -384.723350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.723350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.840690 (E_RNA) where: Base-Base interactions energy: -251.303 where: short stacking energy: -125.281 Base-Backbone interact. energy: -0.460 local terms energy: -133.077655 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.628 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -340.920851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.920851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.122178 (E_RNA) where: Base-Base interactions energy: -218.860 where: short stacking energy: -96.735 Base-Backbone interact. energy: -0.010 local terms energy: -122.252205 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -316.297735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.297735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.317339 (E_RNA) where: Base-Base interactions energy: -202.621 where: short stacking energy: -92.670 Base-Backbone interact. energy: -1.210 local terms energy: -112.486452 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -290.734385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.734385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.013261 (E_RNA) where: Base-Base interactions energy: -197.156 where: short stacking energy: -91.318 Base-Backbone interact. energy: -2.577 local terms energy: -91.280393 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -283.140891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.140891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.330002 (E_RNA) where: Base-Base interactions energy: -192.078 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.173 local terms energy: -91.078807 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -18.012 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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -242.280198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.280198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.558415 (E_RNA) where: Base-Base interactions energy: -153.781 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.086 local terms energy: -88.691966 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -13.078 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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -401.739808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.739808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.752792 (E_RNA) where: Base-Base interactions energy: -266.349 where: short stacking energy: -130.039 Base-Backbone interact. energy: -0.966 local terms energy: -134.437515 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -34.482 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: 486 Temperature: 0.950000 Total energy: -402.023206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.023206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.158414 (E_RNA) where: Base-Base interactions energy: -264.795 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.304 local terms energy: -137.059628 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -387.301892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.301892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.319615 (E_RNA) where: Base-Base interactions energy: -253.240 where: short stacking energy: -122.383 Base-Backbone interact. energy: -0.285 local terms energy: -133.794364 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -37.882 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: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -367.123700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.123700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.149819 (E_RNA) where: Base-Base interactions energy: -250.377 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.659 local terms energy: -116.113747 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -355.403860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.403860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.403860 (E_RNA) where: Base-Base interactions energy: -238.764 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.189 local terms energy: -116.451225 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 1.150000 Total energy: -354.430959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.430959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.556217 (E_RNA) where: Base-Base interactions energy: -233.049 where: short stacking energy: -113.033 Base-Backbone interact. energy: -0.013 local terms energy: -121.493724 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -302.334914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.334914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.554537 (E_RNA) where: Base-Base interactions energy: -206.096 where: short stacking energy: -99.661 Base-Backbone interact. energy: -0.969 local terms energy: -95.489779 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -22.636 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: 486 Temperature: 1.250000 Total energy: -314.228234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.228234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.295259 (E_RNA) where: Base-Base interactions energy: -210.947 where: short stacking energy: -103.223 Base-Backbone interact. energy: -1.749 local terms energy: -101.599223 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -22.050 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: 486 Temperature: 1.300000 Total energy: -279.727099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.727099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.730298 (E_RNA) where: Base-Base interactions energy: -186.760 where: short stacking energy: -86.156 Base-Backbone interact. energy: -0.560 local terms energy: -92.409813 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -22.270 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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -230.750109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.750109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.165134 (E_RNA) where: Base-Base interactions energy: -144.549 where: short stacking energy: -71.457 Base-Backbone interact. energy: 0.276 local terms energy: -86.892127 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -12.735 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: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -389.010466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.010466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.113794 (E_RNA) where: Base-Base interactions energy: -267.965 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.643 local terms energy: -120.505804 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -393.498277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.498277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.501463 (E_RNA) where: Base-Base interactions energy: -263.690 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.243 local terms energy: -129.568313 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -36.075 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -389.219172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.219172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.315781 (E_RNA) where: Base-Base interactions energy: -251.922 where: short stacking energy: -121.315 Base-Backbone interact. energy: -0.358 local terms energy: -137.035361 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -373.077759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.077759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.407934 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.609 local terms energy: -121.655108 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -371.046772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.046772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.149961 (E_RNA) where: Base-Base interactions energy: -252.694 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.440 local terms energy: -118.015232 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -37.920 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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -303.998047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.998047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.103227 (E_RNA) where: Base-Base interactions energy: -193.781 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.966 local terms energy: -109.355657 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -20.469 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: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -336.855324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.855324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.941877 (E_RNA) where: Base-Base interactions energy: -228.721 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.188 local terms energy: -108.032765 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -28.409 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: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -311.570736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.570736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.632010 (E_RNA) where: Base-Base interactions energy: -203.906 where: short stacking energy: -100.545 Base-Backbone interact. energy: -0.695 local terms energy: -107.030489 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -255.828978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.828978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.889862 (E_RNA) where: Base-Base interactions energy: -177.941 where: short stacking energy: -87.207 Base-Backbone interact. energy: 0.468 local terms energy: -78.416812 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -16.908 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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -271.859001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.859001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.034318 (E_RNA) where: Base-Base interactions energy: -181.029 where: short stacking energy: -92.255 Base-Backbone interact. energy: -0.099 local terms energy: -90.906105 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -405.229422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.229422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.403085 (E_RNA) where: Base-Base interactions energy: -270.560 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.159 local terms energy: -134.683936 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -397.986327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.986327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.262887 (E_RNA) where: Base-Base interactions energy: -270.711 where: short stacking energy: -128.543 Base-Backbone interact. energy: -0.002 local terms energy: -127.550036 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -372.309901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.309901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.309901 (E_RNA) where: Base-Base interactions energy: -247.967 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.429 local terms energy: -123.914516 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -30.602 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: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -369.334448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.334448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.353861 (E_RNA) where: Base-Base interactions energy: -247.036 where: short stacking energy: -121.219 Base-Backbone interact. energy: -0.361 local terms energy: -121.957456 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -36.019 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: 488 Temperature: 1.100000 Total energy: -377.771897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.771897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.871308 (E_RNA) where: Base-Base interactions energy: -258.740 where: short stacking energy: -124.179 Base-Backbone interact. energy: -0.100 local terms energy: -119.032177 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -305.264980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.264980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.367530 (E_RNA) where: Base-Base interactions energy: -210.086 where: short stacking energy: -107.894 Base-Backbone interact. energy: 0.781 local terms energy: -96.062711 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -23.918 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: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -338.754340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.754340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.807386 (E_RNA) where: Base-Base interactions energy: -233.704 where: short stacking energy: -106.026 Base-Backbone interact. energy: -0.053 local terms energy: -105.049907 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -306.267302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.267302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.267302 (E_RNA) where: Base-Base interactions energy: -197.925 where: short stacking energy: -87.962 Base-Backbone interact. energy: -0.445 local terms energy: -107.898055 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.000 (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: 488 Temperature: 1.300000 Total energy: -262.150286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.150286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.409952 (E_RNA) where: Base-Base interactions energy: -165.672 where: short stacking energy: -68.907 Base-Backbone interact. energy: 0.174 local terms energy: -96.911981 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -18.982 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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -261.798821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.798821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.049574 (E_RNA) where: Base-Base interactions energy: -174.524 where: short stacking energy: -88.565 Base-Backbone interact. energy: -0.163 local terms energy: -87.362731 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -19.681 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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -409.918225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.918225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.929542 (E_RNA) where: Base-Base interactions energy: -278.696 where: short stacking energy: -131.558 Base-Backbone interact. energy: -0.129 local terms energy: -131.103755 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -381.101297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.101297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.166024 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -115.747 Base-Backbone interact. energy: -1.226 local terms energy: -124.553442 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -387.296985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.296985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.548923 (E_RNA) where: Base-Base interactions energy: -265.781 where: short stacking energy: -128.253 Base-Backbone interact. energy: -0.322 local terms energy: -121.446178 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -378.665366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.665366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.787407 (E_RNA) where: Base-Base interactions energy: -261.389 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.834 local terms energy: -116.564150 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -355.860423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.860423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.888138 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -112.504 Base-Backbone interact. energy: -1.088 local terms energy: -116.276549 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -32.692 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: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -347.773141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.773141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.943746 (E_RNA) where: Base-Base interactions energy: -229.733 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.329 local terms energy: -117.882297 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -29.023 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -322.336970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.336970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.401774 (E_RNA) where: Base-Base interactions energy: -221.768 where: short stacking energy: -101.050 Base-Backbone interact. energy: 0.990 local terms energy: -101.623813 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -23.217 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -330.136698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.136698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.236638 (E_RNA) where: Base-Base interactions energy: -225.697 where: short stacking energy: -109.361 Base-Backbone interact. energy: -0.059 local terms energy: -104.480327 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -303.222790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.222790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.304232 (E_RNA) where: Base-Base interactions energy: -209.283 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.347 local terms energy: -93.674759 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -18.652 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: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -262.598103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.598103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.917167 (E_RNA) where: Base-Base interactions energy: -182.506 where: short stacking energy: -90.689 Base-Backbone interact. energy: -1.552 local terms energy: -78.859570 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -15.528 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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -412.977297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.977297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.152548 (E_RNA) where: Base-Base interactions energy: -274.613 where: short stacking energy: -128.868 Base-Backbone interact. energy: -0.659 local terms energy: -137.881104 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -410.466788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.466788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.473463 (E_RNA) where: Base-Base interactions energy: -275.066 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.573 local terms energy: -134.834349 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.929 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: 490 Temperature: 1.000000 Total energy: -396.276235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.276235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.422182 (E_RNA) where: Base-Base interactions energy: -262.626 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.730 local terms energy: -133.065792 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -378.976414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.976414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.008091 (E_RNA) where: Base-Base interactions energy: -256.713 where: short stacking energy: -122.587 Base-Backbone interact. energy: -1.032 local terms energy: -121.263031 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -345.179228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.179228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.234821 (E_RNA) where: Base-Base interactions energy: -231.763 where: short stacking energy: -104.052 Base-Backbone interact. energy: -0.291 local terms energy: -113.180425 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -336.405032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.405032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.457976 (E_RNA) where: Base-Base interactions energy: -227.475 where: short stacking energy: -100.288 Base-Backbone interact. energy: -0.553 local terms energy: -108.430389 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -26.145 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: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -332.764160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.764160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.304167 (E_RNA) where: Base-Base interactions energy: -219.438 where: short stacking energy: -107.306 Base-Backbone interact. energy: -0.175 local terms energy: -113.690286 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -284.712185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.712185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.799166 (E_RNA) where: Base-Base interactions energy: -184.771 where: short stacking energy: -85.038 Base-Backbone interact. energy: 0.278 local terms energy: -100.305658 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -18.882 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: 490 Temperature: 1.300000 Total energy: -300.088217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.088217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.356627 (E_RNA) where: Base-Base interactions energy: -195.404 where: short stacking energy: -96.551 Base-Backbone interact. energy: -0.060 local terms energy: -104.892262 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -256.813765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.813765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.926632 (E_RNA) where: Base-Base interactions energy: -153.531 where: short stacking energy: -73.445 Base-Backbone interact. energy: -0.245 local terms energy: -103.150661 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -19.845 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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -406.738564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.738564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.784619 (E_RNA) where: Base-Base interactions energy: -269.524 where: short stacking energy: -127.501 Base-Backbone interact. energy: -0.052 local terms energy: -137.209392 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -40.064 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: 491 Temperature: 0.950000 Total energy: -405.339517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.339517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.339517 (E_RNA) where: Base-Base interactions energy: -275.608 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.591 local terms energy: -129.140999 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -393.999009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.999009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.055210 (E_RNA) where: Base-Base interactions energy: -269.676 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.001 local terms energy: -124.378432 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -39.366 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -385.275186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.275186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.373345 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -120.944 Base-Backbone interact. energy: -0.026 local terms energy: -124.730658 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -341.077455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.077455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.465621 (E_RNA) where: Base-Base interactions energy: -234.707 where: short stacking energy: -114.474 Base-Backbone interact. energy: -0.372 local terms energy: -106.386673 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -324.530111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.530111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.530111 (E_RNA) where: Base-Base interactions energy: -220.823 where: short stacking energy: -103.705 Base-Backbone interact. energy: -0.484 local terms energy: -103.222800 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: -0.000 (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: 491 Temperature: 1.200000 Total energy: -342.886975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.886975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.977481 (E_RNA) where: Base-Base interactions energy: -241.884 where: short stacking energy: -114.480 Base-Backbone interact. energy: -0.189 local terms energy: -100.904649 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -32.445 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: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -316.554535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.554535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.677541 (E_RNA) where: Base-Base interactions energy: -193.295 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.440 local terms energy: -122.942932 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -289.412108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.412108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.505889 (E_RNA) where: Base-Base interactions energy: -190.570 where: short stacking energy: -89.279 Base-Backbone interact. energy: -1.293 local terms energy: -97.642216 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -257.387725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.387725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.660240 (E_RNA) where: Base-Base interactions energy: -171.089 where: short stacking energy: -94.829 Base-Backbone interact. energy: 0.041 local terms energy: -86.611830 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -404.042720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.042720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.048941 (E_RNA) where: Base-Base interactions energy: -279.745 where: short stacking energy: -132.205 Base-Backbone interact. energy: -0.481 local terms energy: -123.823201 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -40.776 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: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -414.089961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.089961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.311844 (E_RNA) where: Base-Base interactions energy: -275.053 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.221 local terms energy: -139.038055 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -390.839153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.839153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.895198 (E_RNA) where: Base-Base interactions energy: -257.697 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.343 local terms energy: -132.855903 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -38.096 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -394.120572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.120572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.173653 (E_RNA) where: Base-Base interactions energy: -273.037 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.776 local terms energy: -120.360609 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -35.979 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: 492 Temperature: 1.100000 Total energy: -371.999242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.999242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.084262 (E_RNA) where: Base-Base interactions energy: -246.674 where: short stacking energy: -112.899 Base-Backbone interact. energy: -0.388 local terms energy: -125.022267 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -37.637 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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -336.249035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.249035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.440069 (E_RNA) where: Base-Base interactions energy: -214.263 where: short stacking energy: -107.285 Base-Backbone interact. energy: -1.206 local terms energy: -120.971321 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -31.675 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: 492 Temperature: 1.200000 Total energy: -329.903512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.903512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.921442 (E_RNA) where: Base-Base interactions energy: -217.301 where: short stacking energy: -100.789 Base-Backbone interact. energy: -0.707 local terms energy: -111.912944 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -23.797 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: 492 Temperature: 1.250000 Total energy: -297.420246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.420246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.487648 (E_RNA) where: Base-Base interactions energy: -192.826 where: short stacking energy: -84.311 Base-Backbone interact. energy: -1.728 local terms energy: -102.933724 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -23.839 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: 492 Temperature: 1.300000 Total energy: -267.820373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.820373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.049027 (E_RNA) where: Base-Base interactions energy: -185.393 where: short stacking energy: -79.652 Base-Backbone interact. energy: -0.128 local terms energy: -82.528023 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -266.831534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.831534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.982475 (E_RNA) where: Base-Base interactions energy: -172.697 where: short stacking energy: -80.964 Base-Backbone interact. energy: -0.056 local terms energy: -94.228759 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -408.848290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.848290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.848290 (E_RNA) where: Base-Base interactions energy: -272.024 where: short stacking energy: -129.425 Base-Backbone interact. energy: -0.090 local terms energy: -136.734469 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -401.396399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.396399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.396399 (E_RNA) where: Base-Base interactions energy: -265.897 where: short stacking energy: -129.876 Base-Backbone interact. energy: -0.616 local terms energy: -134.883167 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: -0.000 (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: 493 Temperature: 1.000000 Total energy: -384.246635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.246635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.469231 (E_RNA) where: Base-Base interactions energy: -259.716 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.100 local terms energy: -124.652996 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -389.217051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.217051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.229920 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.699 local terms energy: -118.399334 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -381.248752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.248752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.309901 (E_RNA) where: Base-Base interactions energy: -259.096 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.789 local terms energy: -121.424118 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -343.774509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.774509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.946332 (E_RNA) where: Base-Base interactions energy: -229.742 where: short stacking energy: -108.736 Base-Backbone interact. energy: -1.068 local terms energy: -113.136360 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -328.149063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.149063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.474864 (E_RNA) where: Base-Base interactions energy: -220.715 where: short stacking energy: -107.453 Base-Backbone interact. energy: -0.405 local terms energy: -107.355164 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -30.479 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -299.750239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.750239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.895896 (E_RNA) where: Base-Base interactions energy: -204.816 where: short stacking energy: -89.583 Base-Backbone interact. energy: 0.869 local terms energy: -95.949550 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -266.318740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.318740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.344055 (E_RNA) where: Base-Base interactions energy: -177.344 where: short stacking energy: -81.922 Base-Backbone interact. energy: 0.221 local terms energy: -89.220990 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -17.976 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: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -264.641406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.641406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.848551 (E_RNA) where: Base-Base interactions energy: -175.322 where: short stacking energy: -74.251 Base-Backbone interact. energy: 1.637 local terms energy: -91.163289 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -17.597 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: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -409.156379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.156379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.318730 (E_RNA) where: Base-Base interactions energy: -274.333 where: short stacking energy: -140.997 Base-Backbone interact. energy: -1.467 local terms energy: -133.518734 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -404.722310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.722310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.835983 (E_RNA) where: Base-Base interactions energy: -272.447 where: short stacking energy: -131.200 Base-Backbone interact. energy: -0.566 local terms energy: -131.822081 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -397.573618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.573618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.599702 (E_RNA) where: Base-Base interactions energy: -267.467 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.532 local terms energy: -129.601394 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -39.965 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: 494 Temperature: 1.050000 Total energy: -393.318639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.318639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.444512 (E_RNA) where: Base-Base interactions energy: -266.296 where: short stacking energy: -127.748 Base-Backbone interact. energy: -0.014 local terms energy: -127.135069 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -356.105612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.105612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.166783 (E_RNA) where: Base-Base interactions energy: -231.200 where: short stacking energy: -116.641 Base-Backbone interact. energy: -0.001 local terms energy: -124.965916 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -36.576 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: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -367.225439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.225439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.228493 (E_RNA) where: Base-Base interactions energy: -254.240 where: short stacking energy: -109.248 Base-Backbone interact. energy: -0.524 local terms energy: -112.464654 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -313.549695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.549695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.849944 (E_RNA) where: Base-Base interactions energy: -203.393 where: short stacking energy: -93.180 Base-Backbone interact. energy: -0.145 local terms energy: -110.311952 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -306.254484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.254484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.421573 (E_RNA) where: Base-Base interactions energy: -208.963 where: short stacking energy: -96.110 Base-Backbone interact. energy: -0.797 local terms energy: -96.661977 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -275.208805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.208805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.343842 (E_RNA) where: Base-Base interactions energy: -193.170 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.363 local terms energy: -81.810519 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -21.058 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: 494 Temperature: 1.350000 Total energy: -261.182622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.182622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.588917 (E_RNA) where: Base-Base interactions energy: -168.266 where: short stacking energy: -80.318 Base-Backbone interact. energy: -0.278 local terms energy: -93.044930 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -409.874707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.874707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.019877 (E_RNA) where: Base-Base interactions energy: -275.014 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.501 local terms energy: -134.504431 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -404.143326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.143326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.146301 (E_RNA) where: Base-Base interactions energy: -269.295 where: short stacking energy: -126.543 Base-Backbone interact. energy: 0.083 local terms energy: -134.934648 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -37.061 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: 495 Temperature: 1.000000 Total energy: -390.857327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.857327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.031301 (E_RNA) where: Base-Base interactions energy: -264.878 where: short stacking energy: -126.287 Base-Backbone interact. energy: -0.021 local terms energy: -126.133060 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -385.754042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.754042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.808742 (E_RNA) where: Base-Base interactions energy: -261.271 where: short stacking energy: -120.673 Base-Backbone interact. energy: -0.178 local terms energy: -124.359919 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -35.817 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: 495 Temperature: 1.100000 Total energy: -358.709253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.709253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.964305 (E_RNA) where: Base-Base interactions energy: -251.625 where: short stacking energy: -115.040 Base-Backbone interact. energy: -0.107 local terms energy: -107.232504 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -323.796761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.796761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.020382 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -107.862 Base-Backbone interact. energy: 0.340 local terms energy: -107.282905 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -346.227024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.227024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.376777 (E_RNA) where: Base-Base interactions energy: -234.293 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.430 local terms energy: -111.653884 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -31.290 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: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -323.467730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.467730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.847491 (E_RNA) where: Base-Base interactions energy: -222.398 where: short stacking energy: -102.172 Base-Backbone interact. energy: -0.585 local terms energy: -100.864425 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -292.855307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.855307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978217 (E_RNA) where: Base-Base interactions energy: -197.895 where: short stacking energy: -92.803 Base-Backbone interact. energy: -0.289 local terms energy: -94.794825 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -294.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.508600 (E_RNA) where: Base-Base interactions energy: -182.506 where: short stacking energy: -91.431 Base-Backbone interact. energy: -0.999 local terms energy: -111.002953 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -28.237 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -403.167572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.167572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.227654 (E_RNA) where: Base-Base interactions energy: -274.869 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.723 local terms energy: -127.635020 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -37.113 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: 496 Temperature: 0.950000 Total energy: -399.494904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.494904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.512061 (E_RNA) where: Base-Base interactions energy: -272.035 where: short stacking energy: -125.482 Base-Backbone interact. energy: -0.394 local terms energy: -127.083291 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -35.559 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: 496 Temperature: 1.000000 Total energy: -383.630538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.630538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.778124 (E_RNA) where: Base-Base interactions energy: -263.854 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.217 local terms energy: -119.707836 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -361.472775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.472775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.472775 (E_RNA) where: Base-Base interactions energy: -239.365 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.079 local terms energy: -122.029465 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (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: 496 Temperature: 1.100000 Total energy: -344.351317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.351317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.446313 (E_RNA) where: Base-Base interactions energy: -224.113 where: short stacking energy: -110.190 Base-Backbone interact. energy: -0.515 local terms energy: -119.818426 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -29.200 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: 496 Temperature: 1.150000 Total energy: -348.986760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.986760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.106790 (E_RNA) where: Base-Base interactions energy: -238.351 where: short stacking energy: -112.874 Base-Backbone interact. energy: 0.693 local terms energy: -111.448068 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -367.632541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.632541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.854665 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.177 local terms energy: -123.030797 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -302.276099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.276099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.397265 (E_RNA) where: Base-Base interactions energy: -196.687 where: short stacking energy: -92.577 Base-Backbone interact. energy: -0.186 local terms energy: -105.525157 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -23.551 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: 496 Temperature: 1.300000 Total energy: -322.416994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.416994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.661848 (E_RNA) where: Base-Base interactions energy: -210.176 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.278 local terms energy: -112.208207 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -26.208 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: 496 Temperature: 1.350000 Total energy: -260.106274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.106274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.409607 (E_RNA) where: Base-Base interactions energy: -173.202 where: short stacking energy: -73.554 Base-Backbone interact. energy: -0.433 local terms energy: -86.774403 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -17.284 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: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -409.869573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.869573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.869573 (E_RNA) where: Base-Base interactions energy: -265.498 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.809 local terms energy: -143.562356 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -41.605 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -402.401894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.401894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.552566 (E_RNA) where: Base-Base interactions energy: -268.953 where: short stacking energy: -130.934 Base-Backbone interact. energy: -0.510 local terms energy: -133.089684 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -395.970948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.970948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.065051 (E_RNA) where: Base-Base interactions energy: -272.056 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.390 local terms energy: -123.619111 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -39.731 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: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -376.133009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.133009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.224043 (E_RNA) where: Base-Base interactions energy: -258.160 where: short stacking energy: -115.797 Base-Backbone interact. energy: -0.292 local terms energy: -117.771763 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -31.229 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -382.404703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.404703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.404703 (E_RNA) where: Base-Base interactions energy: -250.953 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.002 local terms energy: -131.449801 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -336.735126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.735126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.762332 (E_RNA) where: Base-Base interactions energy: -224.020 where: short stacking energy: -100.220 Base-Backbone interact. energy: -1.376 local terms energy: -111.366825 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -326.687799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.687799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.881986 (E_RNA) where: Base-Base interactions energy: -211.131 where: short stacking energy: -99.358 Base-Backbone interact. energy: -0.474 local terms energy: -115.277152 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -274.814539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.814539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.814539 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -87.186 Base-Backbone interact. energy: -0.113 local terms energy: -94.111578 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -15.154 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -328.721832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.721832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.958305 (E_RNA) where: Base-Base interactions energy: -221.074 where: short stacking energy: -101.005 Base-Backbone interact. energy: -0.226 local terms energy: -107.658198 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -289.783706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.783706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.810072 (E_RNA) where: Base-Base interactions energy: -200.634 where: short stacking energy: -89.336 Base-Backbone interact. energy: 0.027 local terms energy: -89.203021 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -19.757 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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -403.327852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.327852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.360883 (E_RNA) where: Base-Base interactions energy: -267.415 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.736 local terms energy: -135.210219 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -400.846760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.846760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.954733 (E_RNA) where: Base-Base interactions energy: -270.421 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.367 local terms energy: -130.166926 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -35.785 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: 498 Temperature: 1.000000 Total energy: -403.373472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.373472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.389849 (E_RNA) where: Base-Base interactions energy: -275.274 where: short stacking energy: -132.720 Base-Backbone interact. energy: -0.001 local terms energy: -128.114521 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -40.275 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: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -352.836806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.836806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.880484 (E_RNA) where: Base-Base interactions energy: -233.056 where: short stacking energy: -100.869 Base-Backbone interact. energy: 0.052 local terms energy: -119.876091 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -29.945 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: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -386.812348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.812348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.830958 (E_RNA) where: Base-Base interactions energy: -263.268 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.220 local terms energy: -123.343216 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -37.842 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: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -323.868105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.868105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.870946 (E_RNA) where: Base-Base interactions energy: -208.730 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.474 local terms energy: -114.666340 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -27.139 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: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -292.349263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.349263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.379669 (E_RNA) where: Base-Base interactions energy: -194.153 where: short stacking energy: -91.469 Base-Backbone interact. energy: 0.418 local terms energy: -98.644563 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -23.258 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: 498 Temperature: 1.250000 Total energy: -278.998227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.202574 (E_RNA) where: Base-Base interactions energy: -171.459 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.015 local terms energy: -107.728996 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -282.082470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.082470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.228087 (E_RNA) where: Base-Base interactions energy: -196.789 where: short stacking energy: -92.741 Base-Backbone interact. energy: -0.535 local terms energy: -84.903273 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -307.090212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.090212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.103448 (E_RNA) where: Base-Base interactions energy: -199.129 where: short stacking energy: -99.788 Base-Backbone interact. energy: 0.311 local terms energy: -108.286056 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -24.138 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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -412.047824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.057763 (E_RNA) where: Base-Base interactions energy: -286.176 where: short stacking energy: -123.215 Base-Backbone interact. energy: 2.467 local terms energy: -128.348442 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -34.590 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: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -410.733518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.733518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.756320 (E_RNA) where: Base-Base interactions energy: -280.777 where: short stacking energy: -126.289 Base-Backbone interact. energy: -0.019 local terms energy: -129.960393 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -38.227 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: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -387.663972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.663972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.823332 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.015 local terms energy: -123.524936 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -37.733 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -362.283891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.283891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.309989 (E_RNA) where: Base-Base interactions energy: -252.281 where: short stacking energy: -114.899 Base-Backbone interact. energy: -0.405 local terms energy: -109.624226 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -362.815065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.815065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.044684 (E_RNA) where: Base-Base interactions energy: -243.920 where: short stacking energy: -106.859 Base-Backbone interact. energy: -0.356 local terms energy: -118.768296 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -331.650517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.650517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.699755 (E_RNA) where: Base-Base interactions energy: -227.926 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.321 local terms energy: -103.453044 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -28.000 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: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -295.979137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.979137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.069892 (E_RNA) where: Base-Base interactions energy: -201.920 where: short stacking energy: -92.346 Base-Backbone interact. energy: -0.508 local terms energy: -93.641683 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -19.768 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: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -300.155957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.155957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.306338 (E_RNA) where: Base-Base interactions energy: -204.896 where: short stacking energy: -87.277 Base-Backbone interact. energy: -0.703 local terms energy: -94.707365 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -290.420697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.420697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.536263 (E_RNA) where: Base-Base interactions energy: -205.725 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.008 local terms energy: -84.802688 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -21.227 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: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -267.847732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.847732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.868916 (E_RNA) where: Base-Base interactions energy: -174.464 where: short stacking energy: -80.417 Base-Backbone interact. energy: -0.628 local terms energy: -92.777368 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -409.109848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.109848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.174448 (E_RNA) where: Base-Base interactions energy: -272.152 where: short stacking energy: -126.264 Base-Backbone interact. energy: -0.054 local terms energy: -136.968910 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -34.973 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: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -407.024604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.024604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.041014 (E_RNA) where: Base-Base interactions energy: -273.574 where: short stacking energy: -128.259 Base-Backbone interact. energy: 0.026 local terms energy: -133.493433 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -37.173 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: 500 Temperature: 1.000000 Total energy: -393.967667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.967667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.062313 (E_RNA) where: Base-Base interactions energy: -274.558 where: short stacking energy: -123.327 Base-Backbone interact. energy: 0.060 local terms energy: -119.564462 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -36.109 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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -380.948630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.948630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.948630 (E_RNA) where: Base-Base interactions energy: -251.830 where: short stacking energy: -119.580 Base-Backbone interact. energy: 1.991 local terms energy: -131.109787 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -362.295048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.295048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.404438 (E_RNA) where: Base-Base interactions energy: -241.574 where: short stacking energy: -113.262 Base-Backbone interact. energy: 0.266 local terms energy: -121.097016 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -29.517 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: 500 Temperature: 1.150000 Total energy: -347.243748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.243748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.328757 (E_RNA) where: Base-Base interactions energy: -231.479 where: short stacking energy: -105.676 Base-Backbone interact. energy: 1.805 local terms energy: -117.654731 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -31.841 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: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -320.574005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.574005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.586526 (E_RNA) where: Base-Base interactions energy: -211.803 where: short stacking energy: -100.773 Base-Backbone interact. energy: -1.330 local terms energy: -107.453791 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -27.251 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: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -295.859821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.859821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.919514 (E_RNA) where: Base-Base interactions energy: -194.867 where: short stacking energy: -95.671 Base-Backbone interact. energy: -0.936 local terms energy: -100.116371 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -19.601 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: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -302.327477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.327477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.423201 (E_RNA) where: Base-Base interactions energy: -201.579 where: short stacking energy: -96.282 Base-Backbone interact. energy: 1.923 local terms energy: -102.767405 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -26.531 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: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -291.004709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.004709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.199273 (E_RNA) where: Base-Base interactions energy: -208.024 where: short stacking energy: -97.342 Base-Backbone interact. energy: -0.145 local terms energy: -83.030441 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -403.262796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.262796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.284825 (E_RNA) where: Base-Base interactions energy: -263.617 where: short stacking energy: -124.865 Base-Backbone interact. energy: -1.890 local terms energy: -137.778187 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -379.410693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.410693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.552672 (E_RNA) where: Base-Base interactions energy: -258.181 where: short stacking energy: -123.024 Base-Backbone interact. energy: -0.125 local terms energy: -121.246178 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -403.340179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.340179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.351559 (E_RNA) where: Base-Base interactions energy: -267.142 where: short stacking energy: -130.734 Base-Backbone interact. energy: -1.516 local terms energy: -134.693597 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -38.966 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: 501 Temperature: 1.050000 Total energy: -388.995945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.995945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.251559 (E_RNA) where: Base-Base interactions energy: -259.588 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.902 local terms energy: -128.761014 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -36.695 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: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -359.834927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.834927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.934482 (E_RNA) where: Base-Base interactions energy: -237.606 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.003 local terms energy: -122.324947 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -34.253 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: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -343.087893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.087893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.165951 (E_RNA) where: Base-Base interactions energy: -228.373 where: short stacking energy: -101.947 Base-Backbone interact. energy: -0.712 local terms energy: -114.081003 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -30.947 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: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -316.246896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.246896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.254783 (E_RNA) where: Base-Base interactions energy: -208.536 where: short stacking energy: -95.801 Base-Backbone interact. energy: -1.318 local terms energy: -106.400617 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -270.402777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.402777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.752444 (E_RNA) where: Base-Base interactions energy: -175.872 where: short stacking energy: -75.898 Base-Backbone interact. energy: -0.466 local terms energy: -94.414145 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -14.245 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: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -272.929675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.929675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.035225 (E_RNA) where: Base-Base interactions energy: -172.442 where: short stacking energy: -86.894 Base-Backbone interact. energy: -0.537 local terms energy: -100.056645 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -17.778 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: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -273.645406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.645406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.929128 (E_RNA) where: Base-Base interactions energy: -179.815 where: short stacking energy: -80.298 Base-Backbone interact. energy: -0.884 local terms energy: -93.229825 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -20.495 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 20871029 moves confirmed later: 23726244 all moves confirmed: 44597273 percent of confirmed moves: 5.574659 current total energy: -370.098697 recalc. total energy: -370.098697 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 23057254 moves confirmed later: 26608485 all moves confirmed: 49665739 percent of confirmed moves: 6.208217 current total energy: -336.362715 recalc. total energy: -336.362715 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19235584 moves confirmed later: 21529371 all moves confirmed: 40764955 percent of confirmed moves: 5.095619 current total energy: -351.459807 recalc. total energy: -351.459807 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 21733880 moves confirmed later: 24856598 all moves confirmed: 46590478 percent of confirmed moves: 5.823810 current total energy: -314.344240 recalc. total energy: -314.344240 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 22419089 moves confirmed later: 25760906 all moves confirmed: 48179995 percent of confirmed moves: 6.022499 current total energy: -347.105234 recalc. total energy: -347.105234 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 21398218 moves confirmed later: 24421179 all moves confirmed: 45819397 percent of confirmed moves: 5.727425 current total energy: -268.012757 recalc. total energy: -268.012757 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 19561282 moves confirmed later: 21944503 all moves confirmed: 41505785 percent of confirmed moves: 5.188223 current total energy: -255.882884 recalc. total energy: -255.882884 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 22178099 moves confirmed later: 25431007 all moves confirmed: 47609106 percent of confirmed moves: 5.951138 current total energy: -214.172612 recalc. total energy: -214.172612 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 20721738 moves confirmed later: 23502212 all moves confirmed: 44223950 percent of confirmed moves: 5.527994 current total energy: -211.877433 recalc. total energy: -211.877433 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 22952865 moves confirmed later: 26499612 all moves confirmed: 49452477 percent of confirmed moves: 6.181560 current total energy: -200.644708 recalc. total energy: -200.644708 out arg RESULTS//1/B23_35_RNA_fold_t-d2072b5a_01 Time of doing 8000000 iterations: 3894.770 seconds